Tag Archives: quantum mechanics

Complex networks to provide ‘grand unified theory’

Leave a reply

Trying to mesh classical physics and quantum physics together in one theory which accounts for behaviour on the macro and quantum scales has occupied scientists for decades and it seems that mathematicians have discovered a clue so solving the mystery. A Sept. 13, 2015 news item on Nanotechnology Now describes the findings,

Mathematicians investigating one of science’s great questions — how to unite the physics of the very big with that of the very small — have discovered that when the understanding of complex networks such as the brain or the Internet is applied to geometry the results match up with quantum behavior.

A Sept. 9, 2015 Queen Mary University of London press release, which originated the news item, describes the collaboration between Queen Mary and Karlsruhe Institute of Technology mathematicians,

The findings, published today (Thursday) in Scientific Reports, by researchers from Queen Mary University of London and Karlsruhe Institute of Technology, could explain one of the great problems in modern physics.

Currently ideas of gravity, developed by Einstein and Newton, explain how physics operates on a very large scale, but do not work at the sub-atomic level. Conversely, quantum mechanics works on the very small scale but does not explain the interactions of larger objects like stars. Scientists are looking for a so called ‘grand unified theory’ that joins the two, known as quantum gravity.

Several models have been proposed for how different quantum spaces are linked but most assume that the links between quantum spaces are fairly uniform, with little deviation from the average number of links between each space. The new model, which applies ideas from the theory of complex networks, has found that some quantum spaces might actually include hubs, i.e. nodes with significantly more links than others, like a particularly popular Facebook user.

Calculations run with this model show that these spaces are described by well-known quantum Fermi-Dirac, and Bose-Einstein statistics, used in quantum mechanics, indicating that they could be useful to physicists working on quantum gravity.

Dr Ginestra Bianconi, from Queen Mary University of London, and lead author of the paper, said:

“We hope that by applying our understanding of complex networks to one of the fundamental questions in physics we might be able to help explain how discrete quantum spaces emerge.

“What we can see is that space-time at the quantum-scale might be networked in a very similar way to things we are starting to understand very well like biological networks in cells, our brains and online social networks.”

Here’s a link to and a citation for the paper,

Complex Quantum Network Manifolds in Dimension d > 2 are Scale-Free by Ginestra Bianconi & Christoph Rahmede. Scientific Reports 5, Article number: 13979 (2015) doi:10.1038/srep13979 Published online: 10 September 2015

This is an open access paper.

Nano (?) diamonds used in mechanical system to control quantum states

Leave a reply

We do end up back in the world of spin but, first, there are the nano (I think) diamonds in an Aug. 3, 2015 news item on Nanotechnology Now,

Scientists at the Swiss Nanoscience Institute at the University of Basel have used resonators made from single-crystalline diamonds to develop a novel device in which a quantum system is integrated into a mechanical oscillating system. For the first time, the researchers were able to show that this mechanical system can be used to coherently manipulate an electron spin embedded in the resonator – without external antennas or complex microelectronic structures. …

A July 16, 2014 University of Basel press release (also on EurekAlert), which originated the news item, provides more detail about the work,

In previous publications, the research team led by Georg H. Endress Professor Patrick Maletinsky described how resonators made from single-crystalline diamonds with individually embedded electrons are highly suited to addressing the spin of these electrons. These diamond resonators were modified in multiple instances so that a carbon atom from the diamond lattice was replaced with a nitrogen atom in their crystal lattices with a missing atom directly adjacent. In these “nitrogen-vacancy centers,” individual electrons are trapped. Their “spin” or intrinsic angular momentum is examined in this research.

When the resonator now begins to oscillate, strain develops in the diamond’s crystal structure. This, in turn, influences the spin of the electrons, which can indicate two possible directions (“up” or “down”) when measured. The direction of the spin can be detected with the aid of fluorescence spectroscopy.

Extremely fast spin oscillation

In this latest publication, the scientists have shaken the resonators in a way that allows them to induce a coherent oscillation of the coupled spin for the first time. This means that the spin of the electrons switches from up to down and vice versa in a controlled and rapid rhythm and that the scientists can control the spin status at any time. This spin oscillation is fast compared with the frequency of the resonator. It also protects the spin against harmful decoherence mechanisms.

It is conceivable that this diamond resonator could be applied to sensors – potentially in a highly sensitive way – because the oscillation of the resonator can be recorded via the altered spin. These new findings also allow the spin to be coherently rotated over a very long period of close to 100 microseconds, making the measurement more precise. Nitrogen-vacancy centers could potentially also be used to develop a quantum computer. In this case, the quick manipulation of its quantum states demonstrated in this work would be a decisive advantage.

Unfortunately, the researchers do not indicate the measurement scale for the diamonds so I’m guessing, given the descriptions, that these were nanoscale diamonds being used in the research.

In any event, here’s a link to and a citation for the paper,

Strong mechanical driving of a single electron spin by A. Barfuss, J. Teissier, E. Neu, A. Nunnenkamp, & P. Maletinsky. Nature Physics (2015)  doi:10.1038/nphys3411 Published online 03 August 2015

This paper is behind a paywall.

TRIUMF accelerator used by US researchers to visualize properties of nanoscale materials

Leave a reply

The US researchers are at the University of California at Los Angeles (UCLA) and while it’s not explicitly stated I’m assuming the accelerator they mention at TRIUMF (Canada’s national laboratory for particle and nuclear physics) has something special as there are accelerators in California and other parts of the US.

A July 15, 2015 news item on Nanotechnology Now announces the latest on visualizing the properties of nanoscale materials,

Scientists trying to improve the semiconductors that power our electronic devices have focused on a technology called spintronics as one especially promising area of research. Unlike conventional devices that use electrons’ charge to create power, spintronic devices use electrons’ spin. The technology is already used in computer hard drives and many other applications — and scientists believe it could eventually be used for quantum computers, a new generation of machines that use quantum mechanics to solve complex problems with extraordinary speed.

A July 15, 2015 UCLA news release, which originated the news item, expands on the theme and briefly mentions TRIUMF’s accelerator (Note: A link has been removed),

Emerging research has shown that one key to greatly improving performance in spintronics could be a class of materials called topological insulators. Unlike ordinary materials that are either insulators or conductors, topological insulators function as both simultaneously — on the inside, they are insulators but on their exteriors, they conduct electricity.

But topological insulators have certain defects that have so far limited their use in practical applications, and because they are so tiny, scientists have so far been unable to fully understand how the defects impact their functionality.

The UCLA researchers have overcome that challenge with a new method to visualize topological insulators at the nanoscale. An article highlighting the research, which was which led by Louis Bouchard, assistant professor of chemistry and biochemistry, and Dimitrios Koumoulis, a UCLA postdoctoral scholar, was published online in the Proceedings of the National Academy of Sciences.

The new method is the first use of beta‑detected nuclear magnetic resonance to study the effects of these defects on the properties of topological insulators.

The technique involves aiming a highly focused stream of ions at the topological insulator. To generate that beam of ions, the researchers used a large particle accelerator called a cyclotron, which accelerates protons through a spiral path inside the machine and forces them to collide with a target made of the chemical element tantalum. This collision produces lithium-8 atoms, which are ionized and slowed down to a desired energy level before they are implanted in the topological insulators.

In beta‑detected nuclear magnetic resonance, ions (in this case, the ionized lithium-8 atoms) of various energies are implanted in the material of interest (the topological insulator) to generate signals from the material’s layers of interest.

Bouchard said the method is particularly well suited for probing regions near the surfaces and interfaces of different materials.

In the UCLA research, the high sensitivity of the beta‑detected nuclear magnetic resonance technique and its ability to probe materials allowed the scientists to “see” the impacts of the defects in the topological insulators by viewing the electronic and magnetic properties beneath the surface of the material.

The researchers used the large TRIUMF cyclotron in Vancouver, British Columbia.

According to the UCLA news release, there were also researchers from the University of British Columbia, the University of Texas at Austin and Northwestern University *were* involved with the work.

Here’s a link to and a citation for the paper,

Nanoscale β-nuclear magnetic resonance depth imaging of topological insulators by Dimitrios Koumoulis, Gerald D. Morris, Liang He, Xufeng Kou, Danny King, Dong Wang, Masrur D. Hossain, Kang L. Wang, Gregory A. Fiete, Mercouri G. Kanatzidis, and Louis-S. Bouchard. PNAS July 14, 2015 vol. 112 no. 28 doi: 10.1073/pnas.1502330112

This paper is behind a paywall.

*’were’ added Jan. 20, 2016.

Entangling thousands of atoms

Leave a reply

Quantum entanglement as an idea seems extraordinary to me like something from of the fevered imagination made possible only with certain kinds of hallucinogens. I suppose you could call theoretical physicists who’ve conceptualized entanglement a different breed as they don’t seem to need chemical assistance for their flights of fancy, which turn out to be reality. Researchers at MIT (Massachusetts Institute of Technology) and the University of Belgrade (Serbia) have entangled thousands of atoms with a single photon according to a March 26, 2015 news item on Nanotechnology Now,

Physicists from MIT and the University of Belgrade have developed a new technique that can successfully entangle 3,000 atoms using only a single photon. The results, published today in the journal Nature, represent the largest number of particles that have ever been mutually entangled experimentally.

The researchers say the technique provides a realistic method to generate large ensembles of entangled atoms, which are key components for realizing more-precise atomic clocks.

“You can make the argument that a single photon cannot possibly change the state of 3,000 atoms, but this one photon does — it builds up correlations that you didn’t have before,” says Vladan Vuletic, the Lester Wolfe Professor in MIT’s Department of Physics, and the paper’s senior author. “We have basically opened up a new class of entangled states we can make, but there are many more new classes to be explored.”

A March 26, 2015 MIT news release by Jennifer Chu (also on EurekAlert but dated March 25, 2015), which originated the news item, describes entanglement with particular attention to how it relates to atomic timekeeping,

Entanglement is a curious phenomenon: As the theory goes, two or more particles may be correlated in such a way that any change to one will simultaneously change the other, no matter how far apart they may be. For instance, if one atom in an entangled pair were somehow made to spin clockwise, the other atom would instantly be known to spin counterclockwise, even though the two may be physically separated by thousands of miles.

The phenomenon of entanglement, which physicist Albert Einstein once famously dismissed as “spooky action at a distance,” is described not by the laws of classical physics, but by quantum mechanics, which explains the interactions of particles at the nanoscale. At such minuscule scales, particles such as atoms are known to behave differently from matter at the macroscale.

Scientists have been searching for ways to entangle not just pairs, but large numbers of atoms; such ensembles could be the basis for powerful quantum computers and more-precise atomic clocks. The latter is a motivation for Vuletic’s group.

Today’s best atomic clocks are based on the natural oscillations within a cloud of trapped atoms. As the atoms oscillate, they act as a pendulum, keeping steady time. A laser beam within the clock, directed through the cloud of atoms, can detect the atoms’ vibrations, which ultimately determine the length of a single second.

“Today’s clocks are really amazing,” Vuletic says. “They would be less than a minute off if they ran since the Big Bang — that’s the stability of the best clocks that exist today. We’re hoping to get even further.”

The accuracy of atomic clocks improves as more and more atoms oscillate in a cloud. Conventional atomic clocks’ precision is proportional to the square root of the number of atoms: For example, a clock with nine times more atoms would only be three times as accurate. If these same atoms were entangled, a clock’s precision could be directly proportional to the number of atoms — in this case, nine times as accurate. The larger the number of entangled particles, then, the better an atomic clock’s timekeeping.

It seems weak lasers make big entanglements possible (from the news release),

Scientists have so far been able to entangle large groups of atoms, although most attempts have only generated entanglement between pairs in a group. Only one team has successfully entangled 100 atoms — the largest mutual entanglement to date, and only a small fraction of the whole atomic ensemble.

Now Vuletic and his colleagues have successfully created a mutual entanglement among 3,000 atoms, virtually all the atoms in the ensemble, using very weak laser light — down to pulses containing a single photon. The weaker the light, the better, Vuletic says, as it is less likely to disrupt the cloud. “The system remains in a relatively clean quantum state,” he says.

The researchers first cooled a cloud of atoms, then trapped them in a laser trap, and sent a weak laser pulse through the cloud. They then set up a detector to look for a particular photon within the beam. Vuletic reasoned that if a photon has passed through the atom cloud without event, its polarization, or direction of oscillation, would remain the same. If, however, a photon has interacted with the atoms, its polarization rotates just slightly — a sign that it was affected by quantum “noise” in the ensemble of spinning atoms, with the noise being the difference in the number of atoms spinning clockwise and counterclockwise.

“Every now and then, we observe an outgoing photon whose electric field oscillates in a direction perpendicular to that of the incoming photons,” Vuletic says. “When we detect such a photon, we know that must have been caused by the atomic ensemble, and surprisingly enough, that detection generates a very strongly entangled state of the atoms.”

Vuletic and his colleagues are currently using the single-photon detection technique to build a state-of-the-art atomic clock that they hope will overcome what’s known as the “standard quantum limit” — a limit to how accurate measurements can be in quantum systems. Vuletic says the group’s current setup may be a step toward developing even more complex entangled states.

“This particular state can improve atomic clocks by a factor of two,” Vuletic says. “We’re striving toward making even more complicated states that can go further.”

This research was supported in part by the National Science Foundation, the Defense Advanced Research Projects Agency, and the Air Force Office of Scientific Research.

Here’s a link to and a citation for the paper,

Entanglement with negative Wigner function of almost 3,000 atoms heralded by one photon by Robert McConnell, Hao Zhang, Jiazhong Hu, Senka Ćuk & Vladan Vuletić. Nature 519 439–442 (26 March 2015) doi:10.1038/nature14293 Published online 25 March 2015

This article is behind a paywall but there is a free preview via ReadCube Access.

This image illustrates the entanglement of a large number of atoms. The atoms, shown in purple, are shown mutually entangled with one another. Image: Christine Daniloff/MIT and Jose-Luis Olivares/MIT

This image illustrates the entanglement of a large number of atoms. The atoms, shown in purple, are shown mutually entangled with one another.
Image: Christine Daniloff/MIT and Jose-Luis Olivares/MIT

Capturing the particle and the wave: photographing light

Leave a reply

On returning to school to get a bachelor’s degree, I registered in a communications course and my first paper was about science, light, and communication. The particle/wave situation still fascinates me (and I imagine many others).

A March 2, 2015 news item on phys.org describes the first successful photography of light as both particle and wave,

Light behaves both as a particle and as a wave. Since the days of Einstein, scientists have been trying to directly observe both of these aspects of light at the same time. Now, scientists at EPFL [École polytechnique fédérale de Lausanne in Switzerland] have succeeded in capturing the first-ever snapshot of this dual behavior.

Quantum mechanics tells us that light can behave simultaneously as a particle or a wave. However, there has never been an experiment able to capture both natures of light at the same time; the closest we have come is seeing either wave or particle, but always at different times. Taking a radically different experimental approach, EPFL scientists have now been able to take the first ever snapshot of light behaving both as a wave and as a particle. The breakthrough work is published in Nature Communications.

A March 2, 2015 EPFL press release (also on EurekAlert), which originated the news item, describes the science and the research,

When UV light hits a metal surface, it causes an emission of electrons. Albert Einstein explained this “photoelectric” effect by proposing that light – thought to only be a wave – is also a stream of particles. Even though a variety of experiments have successfully observed both the particle- and wave-like behaviors of light, they have never been able to observe both at the same time.

A research team led by Fabrizio Carbone at EPFL has now carried out an experiment with a clever twist: using electrons to image light. The researchers have captured, for the first time ever, a single snapshot of light behaving simultaneously as both a wave and a stream of particles particle.

The experiment is set up like this: A pulse of laser light is fired at a tiny metallic nanowire. The laser adds energy to the charged particles in the nanowire, causing them to vibrate. Light travels along this tiny wire in two possible directions, like cars on a highway. When waves traveling in opposite directions meet each other they form a new wave that looks like it is standing in place. Here, this standing wave becomes the source of light for the experiment, radiating around the nanowire.

This is where the experiment’s trick comes in: The scientists shot a stream of electrons close to the nanowire, using them to image the standing wave of light. As the electrons interacted with the confined light on the nanowire, they either sped up or slowed down. Using the ultrafast microscope to image the position where this change in speed occurred, Carbone’s team could now visualize the standing wave, which acts as a fingerprint of the wave-nature of light.

While this phenomenon shows the wave-like nature of light, it simultaneously demonstrated its particle aspect as well. As the electrons pass close to the standing wave of light, they “hit” the light’s particles, the photons. As mentioned above, this affects their speed, making them move faster or slower. This change in speed appears as an exchange of energy “packets” (quanta) between electrons and photons. The very occurrence of these energy packets shows that the light on the nanowire behaves as a particle.

“This experiment demonstrates that, for the first time ever, we can film quantum mechanics – and its paradoxical nature – directly,” says Fabrizio Carbone. In addition, the importance of this pioneering work can extend beyond fundamental science and to future technologies. As Carbone explains: “Being able to image and control quantum phenomena at the nanometer scale like this opens up a new route towards quantum computing.”

This work represents a collaboration between the Laboratory for Ultrafast Microscopy and Electron Scattering of EPFL, the Department of Physics of Trinity College (US) and the Physical and Life Sciences Directorate of the Lawrence Livermore National Laboratory. The imaging was carried out EPFL’s ultrafast energy-filtered transmission electron microscope – one of the two in the world.

For anyone who prefers videos, the EPFL researchers have  prepared a brief description (loaded with some amusing images) of their work,


Here’s a link to and a citation for the research paper,

Simultaneous observation of the quantization and the interference pattern of a plasmonic near-field by L Piazza, T.T.A. Lummen, E Quiñonez, Y Murooka, B.W. Reed, B Barwick & F Carbone. Nature Communications 6, Article number: 6407 doi:10.1038/ncomms7407 Published 02 March 2015

This is an open access paper.

Can the future influence the past? The answer is: mostly yes

Leave a reply

The principles of quantum mechanics mystify me which, as it turns out, is the perfect place to start with the work featured in a Feb. 9, 2015 news item on ScienceDaily,

We’re so used to murder mysteries that we don’t even notice how mystery authors play with time. Typically the murder occurs well before the midpoint of the book, but there is an information blackout at that point and the reader learns what happened then only on the last page.

If the last page were ripped out of the book, physicist Kater Murch, PhD, said, would the reader be better off guessing what happened by reading only up to the fatal incident or by reading the entire book?

The answer, so obvious in the case of the murder mystery, is less so in world of quantum mechanics, where indeterminacy is fundamental rather than contrived for our reading pleasure.

A Feb. 13, 2015 Washington University at St. Louis (WUSTL) news release by Diana Lutz, which originated the news item, describes the research,

Even if you know everything quantum mechanics can tell you about a quantum particle, said Murch, an assistant professor of physics in Arts & Sciences at Washington University in St. Louis, you cannot predict with certainty the outcome of a simple experiment to measure its state. All quantum mechanics can offer are statistical probabilities for the possible results.

The orthodox view is that this indeterminacy is not a defect of the theory, but rather a fact of nature. The particle’s state is not merely unknown, but truly undefined before it is measured. The act of measurement itself that forces the particle to collapse to a definite state.

…

It’s as if what we did today, changed what we did yesterday. And as this analogy suggests, the experimental results have spooky implications for  time and causality—at least in microscopic world to which quantum mechanics applies.

…

Until recently physicists could explore the quantum mechanical properties of single particles only through thought experiments, because any attempt to observe them directly caused them to shed their mysterious quantum properties.

But in the 1980s and 1990s physicists invented devices that allowed them to measure these fragile quantum systems so gently that they don’t immediately collapse to a definite state.

The device Murch uses to explore quantum space is a simple superconducting circuit that enters quantum space when it is cooled to near absolute zero. Murch’s team uses the bottom two energy levels of this qubit, the ground state and an excited state, as their model quantum system. Between these two states, there are an infinite number of quantum states that are superpositions, or combinations, of the ground and excited states.

The quantum state of the circuit is detected by putting it inside a microwave box. A few microwave photons are sent into the box, where their quantum fields interact with the superconducting circuit. So when the photons exit the box they bear information about the quantum system.

Crucially, these “weak,” off-resonance measurements do not disturb the qubit, unlike “strong” measurements with photons that are resonant with the energy difference between the two states, which knock the circuit into one or the other state.

…

In Physical Review Letters, Murch describes a quantum guessing game played with the qubit.

“We start each run by putting the qubit in a superposition of the two states,” he said. “Then we do a strong measurement but hide the result, continuing to follow the system with weak measurements.”

They then try to guess the hidden result, which is their version of the missing page of the murder mystery.

“Calculating forward, using the Born equation that expresses the probability of finding the system in a particular state, your odds of guessing right are only 50-50,” Murch said. “But you can also calculate backward using something called an effect matrix. Just take all the equations and flip them around. They still work and you can just run the trajectory backward.

“So there’s a backward-going trajectory and a forward-going trajectory and if we look at them both together and weight the information in both equally, we get something we call a hindsight prediction, or “retrodiction.”

The shattering thing about the retrodiction is that it is 90 percent accurate. When the physicists check it against the stored measurement of the system’s earlier state it is right nine times out of 10.

Going from a 50% accuracy rate to 90% is quite amazing and according to the news release, this has many implications,

The quantum guessing game suggests ways to make both quantum computing and the quantum control of open systems, such as chemical reactions, more robust. But it also has implications for much deeper problems in physics.

For one thing, it suggests that in the quantum world time runs both backward and forward whereas in the classical world it only runs forward.

“I always thought the measurement would resolve the time symmetry in quantum mechanics,” Murch said. “If we measure a particle in a superposition of states and it collapses into one of two states, well, that sounds like a process that goes forward in time.”

But in the quantum guessing experiment, time symmetry has returned. The improved odds imply the measured quantum state somehow incorporates information from the future as well as the past. And that implies that time, notoriously an arrow in the classical world, is a double-headed arrow in the quantum world.

“It’s not clear why in the real world, the world made up of many particles, time only goes forward and entropy always increases,” Murch said. “But many people are working on that problem and I expect it will be solved in a few years,” he said.

In a world where time is symmetric, however, is there such a thing as cause and effect? To find out, Murch proposes to run a qubit experiment that would set up feedback loops (which are chains of cause and effect) and try to run them both forward and backward.

“It takes 20 or 30 minutes to run one of these experiments,” Murch said, “several weeks to process it, and a year to scratch our heads to see if we’re crazy or not.”

“At the end of the day,” he said, “I take solace in the fact that we have a real experiment and real data that we plot on real curves.”

Here are links to and citations for the Physical Review paper and an earlier version of the paper,

 Prediction and retrodiction for a continuously monitored superconducting qubit by D. Tan, S. Weber, I. Siddiqi, K. Mølmer, K. W. Murch. arXiv.org > quant-ph > arXiv:1409.0510 (Submitted on 1 Sep 2014 (v1), last revised 10 Nov 2014 (this version, v2))

I last mentioned Kater Murch and his work in a July 31, 2014 post titled: Paths of desire: quantum style.

The quantum chemistry of nanomedicines

Leave a reply

A Jan. 29, 2015 news item on Nanowerk provides an overview of the impact quantum chemical reactions may have on nanomedicines. Intriguingly, this line of query started with computations of white dwarf stars,

Quantum chemical calculations have been used to solve big mysteries in space. Soon the same calculations may be used to produce tomorrow’s cancer drugs.

Some years ago research scientists at the University of Oslo in Norway were able to show that the chemical bonding in the magnetic fields of small, compact stars, so-called white dwarf stars, is different from that on Earth. Their calculations pointed to a completely new bonding mechanism between two hydrogen atoms. The news attracted great attention in the media. The discovery, which in fact was made before astrophysicists themselves observed the first hydrogen molecules in white dwarf stars, was made by UiO’s Centre for Theoretical and Computational Chemistry. They based their work on accurate quantum chemical calculations of what happens when atoms and molecules are exposed to extreme conditions.

A Jan. 29, 2015 University of Oslo press release by Yngve Vogt, which originated the news item, offers a substantive description of molecules, electrons, and more for those of us whose last chemistry class is lost in the mists of time,

The research team is headed by Professor Trygve Helgaker, who for the last thirty years has taken the international lead on the design of a computer system for calculating quantum chemical reactions in molecules.

Quantum chemical calculations are needed to explain what happens to the electrons’ trajectories within a molecule.

Consider what happens when UV radiation sends energy-rich photons into your cells. This increases the energy level of the molecules. The outcome may well be that some of the molecules break up. This is exactly what happens when you sun-bathe.

“The extra energy will affect the behaviour of electrons and can destroy the chemical bonding within the molecule. This can only be explained by quantum chemistry. The quantum chemical models are used to produce a picture of the forces and tensions at play between the atoms and the electrons of a molecule, and of what is required for a molecule to dissociate,” says Trygve Helgaker.

The absurd world of the electrons

The quantum chemical calculations solve the Schrödinger equation for molecules. This equation is fundamental to all chemistry and describes the whereabouts of all electrons within a molecule. But here we need to pay attention, for things are really rather more complicated than that. Your high school physics teacher will have told you that electrons circle the atom. Things are not that simple, though, in the world of quantum physics. Electrons are not only particles, but waves as well. The electrons can be in many places at the same time. It’s impossible to keep track of their position. However, there is hope. Quantum chemical models describe the electrons’ statistical positions. In other words, they can establish the probable location of each electron.

The results of a quantum chemical calculation are often more accurate than what is achievable experimentally.

Among other things, the quantum chemical calculations can be used to predict chemical reactions. This means that the chemists will no longer have to rely on guesstimates in the lab. It is also possible to use quantum chemical calculations in order to understand what happens in experiments.

Enormous calculations

The calculations are very demanding.

“The Schrödinger equation is a highly complicated, partial differential equation, which cannot be accurately solved. Instead, we need to make do with heavy simulations”, says researcher Simen Kvaal.

The computations are so demanding that the scientists use one of the University’s fastest supercomputers.

“We are constantly stretching the boundaries of what is possible. We are restricted by the available machine capacity,” explains Helgaker.

Ten years ago it took two weeks to carry out the calculations for a molecule with 140 atoms. Now it can be done in two minutes.

“That’s 20,000 times faster than ten years ago. The computation process is now running 200 times faster because the computers have been doubling their speed every eighteen months. And the process is a further 100 times faster because the software has been undergoing constant improvement,” says senior engineer Simen Reine.

This year the research group has used 40 million CPU hours, of which twelve million were on the University’s supercomputer, which is fitted with ten thousand parallel processors. This allows ten thousand CPU hours to be over and done with in 60 minutes.

“We will always fill the computer’s free capacity. The higher the computational capacity, the bigger and more reliable the calculations.”

Thanks to ever faster computers, the quantum chemists are able to study ever larger molecules.

Today, it’s routine to carry out a quantum chemical calculation of what happens within a molecule of up to 400 atoms. By using simplified models it is possible to study molecules with several thousand atoms. This does, however, mean that some of the effects within the molecule are not being described in detail.

The researchers are now getting close to a level which enables them to study the quantum mechanics of living cells.

“This is exciting. The molecules of living cells may contain many hundred thousand atoms, but there is no need to describe the entire molecule using quantum mechanical principles. Consequently, we are already at a stage when we can help solve biological problems.”

There’s more from the press release which describes how this work could be applied in the future,

Hunting for the electrons of the insulin molecule

The chemists are thus able to combine sophisticated models with simpler ones. “This will always be a matter of what level of precision and detail you require. The optimal approach would have been to use the Schrödinger equation for everything.”

By way of compromise they can give a detailed description of every electron in some parts of the model, while in other parts they are only looking at average numbers.

…

Simen Reine has been using the team’s computer program, while working with Aarhus University [Finland], on a study of the insulin molecule. An insulin molecule consists of 782 atoms and 3,500 electrons.

“All electrons repel each other, while at the same time being pulled towards the atomic nuclei. The nuclei also repel each other. Nevertheless, the molecule remains stable. In order to study a molecule to a high level of precision, we therefore need to consider how all of the electrons move relative to one another. Such calculations are referred to as correlated and are very reliable.”

A complete correlated calculation of the insulin molecule takes nearly half a million CPU hours. If they were given the opportunity to run the program on the entire University’s supercomputer, the calculations would theoretically take two days.

“In ten years, we’ll be able to make these calculations in two minutes.”

Medically important

…

“Quantum chemical calculations can help describe phenomena at a level that may be difficult to access experimentally, but may also provide support for interpreting and planning experiments. Today, the calculations will be put to best use within the fields of molecular biology and biochemistry,” says Knut Fægri [vice-rector at the University of Oslo].

…

“Quantum chemistry is a fundamental theory which is important for explaining molecular events, which is why it is essential to our understanding of biological systems,” says [Associate Professor] Michele Cascella.

By way of an example, he refers to the analysis of enzymes. Enzymes are molecular catalysts that boost the chemical reactions within our cells.

Cascella also points to nanomedicines, which are drugs tasked with distributing medicine round our bodies in a much more accurate fashion.

“In nanomedicine we need to understand physical phenomena on a nano scale, forming as correct a picture as possible of molecular phenomena. In this context, quantum chemical calculations are important,” explains Michele Cascella.

Proteins and enzymes

Professor K. Kristoffer Andersson at the Department of Biosciences uses the simpler form of quantum chemical calculations to study the details of protein structures and the chemical atomic and electronic functions of enzymes.

“It is important to understand the chemical reaction mechanism, and how enzymes and proteins work. Quantum chemical calculations will teach us more about how proteins go about their tasks, step by step. We can also use the calculations to look at activation energy, i.e. how much energy is required to reach a certain state. It is therefore important to understand the chemical reaction patterns in biological molecules in order to develop new drugs,” says Andersson.

His research will also be useful in the search for cancer drugs. He studies radicals, which may be important to cancer. Among other things, he is looking at the metal ions function in proteins. These are ions with a large number of protons, neutrons and electrons.

Photosynthesis

Professor Einar Uggerud at the Department of Chemistry has uncovered an entirely new form of chemical bonding through sophisticated experiments and quantum chemical calculations.

Working with research fellow Glenn Miller, Professor Uggerud has found an unusually fragile key molecule, in a kite-shaped structure, consisting of magnesium, carbon and oxygen. The molecule may provide a new understanding of photosynthesis. Photosynthesis, which forms the basis for all life, converts CO2 into sugar molecules.

The molecule reacts so fast with water and other molecules that it has only been possible to study in isolation from other molecules, in a vacuum chamber.

“Time will tell whether the molecule really has an important connection with photosynthesis,” says Einar Uggerud.

I’m delighted with this explanation as it corrects my understanding of chemical bonds and helps me to better understand computational chemistry. Thank you University of Oslo and Yngve Vogt.

Finally, here’s a representation of an insulin molecule as understood by quantum computation,

QuantumInsulinMolecule

INSULIN: Working with Aarhus University, Simen Reine has calculated the tensions between the electrons and atoms of an insulin molecule. An insulin molecule consists of 782 atoms and 3,500 electrons. Illustration: Simen Reine-UiO

 

Atoms can be in two places at once

Leave a reply

A Jan. 20, 2015 news item on Nanowerk offers a brief history of quantum mechanics,

Can a penalty kick simultaneously score a goal and miss? For very small objects, at least, this is possible: according to the predictions of quantum mechanics, microscopic objects can take different paths at the same time. The world of macroscopic objects follows other rules: the football always moves in a definite direction. But is this always correct? Physicists of the University of Bonn have constructed an experiment designed to possibly falsify this thesis. Their first experiment shows that Caesium atoms can indeed take two paths at the same time.

Almost 100 years ago physicists Werner Heisenberg, Max Born und Erwin Schrödinger created a new field of physics: quantum mechanics. Objects of the quantum world – according to quantum theory – no longer move along a single well-defined path. Rather, they can simultaneously take different paths and end up at different places at once.

A Jan. 20, 2015 Universität Bonn (University of Bonn) press release, which originated the news item, describes both the experiment and the thought process which led to the experiment,

At the level of atoms, it looks as if objects indeed obey quantum mechanical laws. Over the years, many experiments have confirmed quantum mechanical predictions. In our macroscopic daily experience, however, we witness a football flying along exactly one path; it never strikes the goal and misses at the same time.

“There are two different interpretations,” says Dr. Andrea Alberti of the Institute of Applied Physics of the University of Bonn. “Quantum mechanics allows superposition states of large, macroscopic objects. But these states are very fragile, even following the football with our eyes is enough to destroy the superposition and makes it follow a definite trajectory.”

But it could also be that footballs obey completely different rules than those applying for single atoms. “Let us talk about the macro-realistic view of the world,” Alberti explains. “According to this interpretation, the ball always moves on a specific trajectory, independent of our observation, and in contrast to the atom.”

In collaboration with Dr. Clive Emary of the University of Hull in the U.K., the Bonn team has come up with an experimental scheme that may help to answer this question. “The challenge was to develop a measurement scheme of the atoms’ positions which allows one to falsify macro-realistic theories,” adds Alberti.

The physicists describe their research in the journal “Physical Review X:” With two optical tweezers they grabbed a single Caesium atom and pulled it in two opposing directions. In the macro-realist’s world the atom would then be at only one of the two final locations. Quantum-mechanically, the atom would instead occupy a superposition of the two positions.

“We have now used indirect measurements to determine the final position of the atom in the most gentle way possible,” says the PhD student Carsten Robens. Even such an indirect measurement (see figure) significantly modified the result of the experiments. This observation excludes – falsifies, as Karl Popper would say more precisely – the possibility that Caesium atoms follow a macro-realistic theory. Instead, the experimental findings of the Bonn team fit well with an interpretation based on superposition states that get destroyed when the indirect measurement occurs. All that we can do is to accept that the atom has indeed taken different paths at the same time.

“This is not yet a proof that quantum mechanics hold for large objects,” cautions Alberti. “The next step is to separate the Caesium atom’s two positions by several millimetres. Should we still find the superposition in our experiment, the macro-realistic theory would suffer another setback.”

Here’s a link to and a citation for the paper,

Ideal negative measurements in quantum walks disprove theories based on classical trajectories by Carsten Robens, Wolfgang Alt, Dieter Meschede, Clive Emary, und Andrea Alberti. Physical Review X, 20.1.2015 (DOI: 10.1103/PhysRevX.5.011003)

This is an open access paper,

Paths of desire: quantum style

Leave a reply

Shortcuts are also called paths of desire (and other terms too) by those who loathe them. It turns that humans and other animals are not the only ones who use shortcuts. From a July 30, 2014 news item on ScienceDaily,

Groundskeepers and landscapers hate them, but there is no fighting them. Called desire paths, social trails or goat tracks, they are the unofficial shortcuts people create between two locations when the purpose-built path doesn’t take them where they want to go.

There’s a similar concept in classical physics called the “path of least action.” If you throw a softball to a friend, the ball traces a parabola through space. It doesn’t follow a serpentine path or loop the loop because those paths have higher “actions” than the true path.

A July 30, 2014 Washington University in St. Louis (Missouri, US) news release (also on EurekAlert) by Diana Lutz, which originated the news item, describes the issues associated with undertaking this research,

Quantum particles can exist in a superposition of states, yet as soon as quantum particles are “touched” by the outside world, they lose this quantum strangeness and collapse to a classically permitted state. Because of this evasiveness, it wasn’t possible until recently to observe them in their quantum state.

But in the past 20 years, physicists have devised devices that isolate quantum systems from the environment and allow them to be probed so gently that they don’t immediately collapse. With these devices, scientists can at long last follow quantum systems into quantum territory, or state space.

Kater Murch, PhD, an assistant professor of physics at Washington University in St. Louis, and collaborators Steven Weber and Irfan Siddiqui of the Quantum Nanoelectronics Laboratory at the University of California, Berkeley, have used a superconducting quantum device to continuously record the tremulous paths a quantum system took between a superposition of states to one of two classically permitted states.

Because even gentle probing makes each quantum trajectory noisy, Murch’s team repeated the experiment a million times and examined which paths were most common. The quantum equivalent of the classical “least action” path — or the quantum device’s path of desire — emerged from the resulting cobweb of many paths, just as pedestrian desire paths gradually emerge after new sod is laid.

The experiments, the first continuous measurements of the trajectories of a quantum system between two points, are described in the cover article of the July 31 [2014] issue of Nature.

“We are working with the simplest possible quantum system,” Murch said. “But the understanding of quantum interactions we are gaining might eventually be useful for the quantum control of biological and chemical systems.

“Chemistry at its most basic level is described by quantum mechanics,” he said. “In the past 20 years, chemists have developed a technique called quantum control, where shaped laser pulses are used to drive chemical reactions — that is, to drive them between two quantum states. The chemists control the quantum field from the laser, and that field controls the dynamics of a reaction,” he said.

“Eventually, we’ll be able to control the dynamics of chemical reactions with lasers instead of just mixing reactant 1 with reactant 2 and letting the reaction evolve on its own,” he said.

An artificial atom The device Murch uses to explore quantum space is a simple superconducting circuit. Because it has quantized energy levels, or states, like an atom, it is sometimes called an artificial atom. Murch’s team uses the bottom two energy levels, the ground state and an excited state, as their model quantum system.

Between these two states, there are an infinite number of quantum states that are superpositions, or combinations, of the ground and excited states. In the past, these states would have been invisible to physicists because attempts to measure them would have caused the system to immediately collapse.

But Murch’s device allows the system’s state to be probed many times before it becomes an effectively classical system. The quantum state of the circuit is detected by putting it inside a microwave box. A very small number of microwave photons are sent into the box where their quantum fields interact with the superconducting circuit.

The microwaves are so far off resonance with the circuit that they cannot drive it between its ground and its excited state. So instead of being absorbed, they leave the box bearing information about the quantum system in the form of a phase shift (the position of the troughs and peaks of the photons’ wavefunctions).

Although there is information about the quantum system in the exiting microwaves, it is only a small amount of information.

“Every time we nudge the system, something different happens,” Murch said. “That’s because the photons we use to measure the quantum system are quantum mechanical as well and exhibit quantum fluctuations. So it takes many of these measurements to distinguish the system’s signal from the quantum fluctuations of the photons probing it.” Or, as physicists put it, these are weak measurements.

Murch compares these experiments to soccer matches, which are ultimately experiments to determine which team is better. But because so few goals are scored in soccer, and these are often lucky shots, the less skilled team has a good chance of winning. Or as Murch might put it, one soccer match is such a weak measurement of a team’s skill that it can’t be used to draw a statistically reliable conclusion about which team is more skilled.

Each time a team scores a goal, it becomes somewhat more likely that that team is the better team, but the teams would have to play many games or play for a very long time to know for sure. These fluctuations are what make soccer matches so exciting.

Murch is in essence able to observe millions of these matches, and from all the matches where team B wins, he can determine the most likely way a game that ends with a victory for team B will develop.

Despite the difficulties, the team did establish a path of desire,

“Before we started this experiment,” Murch said, ” I asked everybody in the lab what they thought the most likely path between quantum states would be. I drew a couple of options on the board: a straight line, a convex curve, a concave curve, a squiggly line . . . I took a poll, and we all guessed different options. Here we were, a bunch of quantum experts, and we had absolutely no intuition about the most likely path.”

Andrew N. Jordan of the University of Rochester and his students Areeya Chantasri and Justin Dressel inspired the study by devising a theory to predict the likely path. Their theory predicted that a convex curve Murch had drawn on the white board would be the correct path.

“When we looked at the data, we saw that the theorists were right. Our very clever collaborators had devised a ‘principle of least action’ that works in the quantum case,” Murch said.

They had found the quantum system’s line of desire mathematically and by calculation before many microwave photons trampled out the path in Murch’s lab.

Here’s an illustrated quantum path of desire’s experimental data,

Caption: A path of desire emerging from many trajectories between two points in quantum state space. Credit: Murch Lab/WUSTL

Caption: A path of desire emerging from many trajectories between two points in quantum state space.
Credit: Murch Lab/WUSTL

The University of Rochester, a collaborating institution on this research, issued a July 30, 2014 news release (also on EurekAlert) featuring this poetic allusion from one of the theorists,

Jordan [Andrew N. Jordan, professor of physics at the University of Rochester] compares the experiment to watching butterflies make their way one by one from a cage to nearby trees. “Each butterfly’s path is like a single run of the experiment,” said Jordan. “They are all starting from the same cage, the initial state, and ending in one of the trees, each being a different end state.” By watching the quantum equivalent of a million butterflies make the journey from cage to tree, the researchers were in effect able to predict the most likely path a butterfly took by observing which tree it landed on (known as post-selection in quantum physics measurements), despite the presence of a wind, or any disturbance that affects how it flies (which is similar to the effect measuring has on the system).

The theorists provided this illustration of the theory,

Caption: Measurement data showing the comparison with the 'most likely' path (in red) between initial and final quantum states (black dots). The measurements are shown on a representation referred to as a Bloch sphere. Credit: Areeya Chantasri Courtesy: University of Rochester

Caption: Measurement data showing the comparison with the ‘most likely’ path (in red) between initial and final quantum states (black dots). The measurements are shown on a representation referred to as a Bloch sphere.
Credit: Areeya Chantasri Courtesy: University of Rochester

The research study can be found here,

Mapping the optimal route between two quantum states by S. J. Weber, A. Chantasri, J. Dressel, A. N. Jordan, K. W. Murch & I. Siddiqi. Nature 511, 570–573 (31 July 2014) doi:10.1038/nature13559 Published online 30 July 2014

This paper is behind a paywall but there is a free preview via ReadCube Access.

Violating the 2nd law of thermodynamics—temporarily—at the nanoscale

Leave a reply

For anyone unfamiliar with the laws of thermodynamics or anyone who enjoys some satire with their music, here’s the duo of Flanders & Swann with the ‘First and Second Law’ in a 1964 performance,

According to a March 31, 2014 news item on Nanowerk, it seems, contrary to scientific thought and Flanders & Swann, the 2nd law can be violated, for a time, albeit at the nanoscale,

Objects with sizes in the nanometer range, such as the molecular building blocks of living cells or nanotechnological devices, are continuously exposed to random collisions with surrounding molecules. In such fluctuating environments the fundamental laws of thermodynamics that govern our macroscopic world need to be rewritten. An international team of researchers from Barcelona, Zurich and Vienna found that a nanoparticle trapped with laser light temporarily violates the famous second law of thermodynamics, something that is impossible on human time and length scale.

A March 31, 2014 University of Vienna news release on EurekAlert, which originated the news item, describes the 2nd law and gives details about the research,

Watching a movie played in reverse often makes us laugh because unexpected and mysterious things seem to happen: glass shards lying on the floor slowly start to move towards each other, magically assemble and suddenly an intact glass jumps on the table where it gently gets to a halt. Or snow starts to from a water puddle in the sun, steadily growing until an entire snowman appears as if molded by an invisible hand. When we see such scenes, we immediately realize that according to our everyday experience something is out of the ordinary. Indeed, there are many processes in nature that can never be reversed. The physical law that captures this behavior is the celebrated second law of thermodynamics, which posits that the entropy of a system – a measure for the disorder of a system – never decreases spontaneously, thus favoring disorder (high entropy) over order (low entropy).

However, when we zoom into the microscopic world of atoms and molecules, this law softens up and looses its absolute strictness. Indeed, at the nanoscale the second law can be fleetingly violated. On rare occasions, one may observe events that never happen on the macroscopic scale such as, for example heat transfer from cold to hot which is unheard of in our daily lives. Although on average the second law of thermodynamics remains valid even in nanoscale systems, scientists are intrigued by these rare events and are investigating the meaning of irreversibility at the nanoscale.

…

Recently, a team of physicists of the University of Vienna, the Institute of Photonic Sciences in Barcelona and the Swiss Federal Institute of Technology in Zürich succeeded in accurately predicting the likelihood of events transiently violating the second law of thermodynamics. They immediately put the mathematical fluctuation theorem they derived to the test using a tiny glass sphere with a diameter of less than 100 nm levitated in a trap of laser light. Their experimental set-up allowed the research team to capture the nano-sphere and hold it in place, and, furthermore, to measure its position in all three spatial directions with exquisite precision. In the trap, the nano-sphere rattles around due to collisions with surrounding gas molecules. By a clever manipulation of the laser trap the scientists cooled the nano-sphere below the temperature of the surrounding gas and, thereby, put it into a non-equilibrium state. They then turned off the cooling and watched the particle relaxing to the higher temperature through energy transfer from the gas molecules. The researchers observed that the tiny glass sphere sometimes, although rarely, does not behave as one would expect according to the second law: the nano-sphere effectively releases heat to the hotter surroundings rather than absorbing the heat. The theory derived by the researchers to analyze the experiment confirms the emerging picture on the limitations of the second law on the nanoscale.

Given the theoretical descriptions of the applications mentioned in the news release, it sounds like at least one of them might be a ‘quantum computing project’,

The experimental and theoretical framework presented by the international research team in the renowned scientific journal Nature Nanotechnology has a wide range of applications. Objects with sizes in the nanometer range, such as the molecular building blocks of living cells or nanotechnological devices, are continuously exposed to a random buffeting due to the thermal motion of the molecules around them. As miniaturization proceeds to smaller and smaller scales nanomachines will experience increasingly random conditions. Further studies will be carried out to illuminate the fundamental physics of nanoscale systems out of equilibrium. The planned research will be fundamental to help us understand how nanomachines perform under these fluctuating conditions.

Here’s a link to and a citation for the paper,

Dynamic Relaxation of a Levitated Nanoparticle from a Non-Equilibrium Steady State by Jan Gieseler, Romain Quidant, Christoph Dellago, and Lukas Novotny. Nature Nanotechnology AOP, February 28, 2014. DOI: 10.1038/NNANO.2014.40

The paper is behind a paywall but a free preview is available via ReadCube access.