Nav: Home

Quantum leap: computational approach launches new paradigm in electronic structure theory

January 12, 2018

EAST LANSING, Mich. -- A group of Michigan State University researchers specializing in quantum calculations has proposed a radically new computational approach to solving the complex many-particle Schrödinger equation, which holds the key to explaining the motion of electrons in atoms and molecules.

By understanding the details of this motion, one can determine the amount of energy needed to transform reactants into products in a chemical reaction, or the color of light absorbed by a molecule, and ultimately accelerate the design of new drugs and materials, better catalysts and more efficient energy sources.

The work, led by Piotr Piecuch, university distinguished professor in the Department of Chemistry and adjunct professor in the Department of Physics and Astronomy in the College of Natural Science, was published recently in Physical Review Letters. Also involved in the work are fourth-year graduate student J. Emiliano Deustua and senior postdoctoral associate Jun Shen. The group provides details for a new way of obtaining highly accurate electronic energies by merging the deterministic coupled-cluster and stochastic (randomly determined) Quantum Monte Carlo approaches.

"Instead of insisting on a single philosophy when solving the electronic Schrödinger equation, which has historically been either deterministic or stochastic, we have chosen a third way," Piecuch said. "As one of the reviewers noted, the essence of it is remarkably simple: use the stochastic approach to determine what is important and the deterministic approach to determine the important, while correcting for the information missed by stochastic sampling."

Solving the Schrödinger equation for the many-electron wave function has been a key challenge in quantum chemistry for decades. Anything other than a one-electron problem, such as a hydrogen atom, requires resorting to numerical methods, converted into sophisticated computer programs, such as those developed by Piecuch and his group. The main difficulty has been the intrinsic complexity of the electronic motion, which quantum chemists and physicists call "electron correlation."

The new idea is to use the stochastic methods to identify the leading wave function components and the deterministic coupled-cluster computations, combined with suitable energy corrections, to provide the missing information. The merging of deterministic and stochastic approaches as a general method of solving the many-particle Schrödinger equation may also impact other areas, such as nuclear physics.

"In the case of nuclei, instead of being concerned with electrons, one would use our new approach to solve the Schrödinger equation for protons and neutrons," Piecuch said. "The mathematical and computational issues are similar. Just like chemists want to understand the electronic structure of a molecule, nuclear physicists want to unravel the structure of the atomic nucleus. Once again, solving the many-particle Schrödinger equation holds the key."
-end-


Michigan State University

Related Electrons Articles:

Deceleration of runaway electrons paves the way for fusion power
Fusion power has the potential to provide clean and safe energy that is free from carbon dioxide emissions.
Shining light on low-energy electrons
The classic method for studying how electrons interact with matter is by analyzing their scattering through thin layers of a known substance.
Ultrafast nanophotonics: Turmoil in sluggish electrons' existence
An international team of physicists has monitored the scattering behavior of electrons in a non-conducting material in real-time.
NASA mission uncovers a dance of electrons in space
NASA's MMS mission studies how electrons spiral and dive around the planet in a complex dance dictated by the magnetic and electric fields, and a new study revealed a bizarre new type of motion exhibited by these electrons.
'Hot' electrons don't mind the gap
Rice University scientists discover that 'hot' electrons can create a photovoltage about a thousand times larger than ordinary temperature differences in nanoscale gaps in gold wires.
Electrons used to control ultrashort laser pulses
We may soon get better insight into the microcosm and the world of electrons.
Supercool electrons
Study of electron movement on helium may impact the future of quantum computing.
Two electrons go on a quantum walk and end up in a qudit
There is a variety of physical systems that can be used to implement a separate quantum bit, but significantly less research has been done into systems of several qubits or qudits.
Radiation that knocks electrons out and down, one after another
Researchers at Japan's Tohoku University are investigating novel ways by which electrons are knocked out of matter.
Controlling electrons in time and space
A new method has been developed to control electrons being emitted from metal tips.

Related Electrons Reading:

Pushing Electrons
by Daniel P. Weeks (Author)

The Electron
by Dennis Morris (Author)

Electrons, The Building Blocks of the Universe and the Elemental Kingdom
by Ascended Master Teaching Foundation

My First Science Textbook: Electrons
by Mary Wissinger (Author), Genius Games (Contributor), John Coveyou (Contributor), Harriet Kim Anh Rodis (Contributor)

Electron in Action
by Steve Kinney (Author)

There Are No Electrons: Electronics for Earthlings
by Kenn Amdahl (Author)

Transmission Electron Microscopy: A Textbook for Materials Science (4 Vol set)
by David B. Williams (Author), C. Barry Carter (Author)

Interacting Electrons: Theory and Computational Approaches
by Richard M. Martin (Author), Lucia Reining (Author), David M. Ceperley (Author)

Electron Flow in Organic Chemistry: A Decision-Based Guide to Organic Mechanisms
by Paul H. Scudder (Author)

Scanning Electron Microscopy and X-Ray Microanalysis
by Joseph I. Goldstein (Author), Dale E. Newbury (Author), Joseph R. Michael (Author), Nicholas W.M. Ritchie (Author), John Henry J. Scott (Author), David C. Joy (Author)

Best Science Podcasts 2018

We have hand picked the best science podcasts for 2018. Sit back and enjoy new science podcasts updated daily from your favorite science news services and scientists.
Now Playing: TED Radio Hour

Circular
We're told if the economy is growing, and if we keep producing, that's a good thing. But at what cost? This hour, TED speakers explore circular systems that regenerate and re-use what we already have. Guests include economist Kate Raworth, environmental activist Tristram Stuart, landscape architect Kate Orff, entrepreneur David Katz, and graphic designer Jessi Arrington.
Now Playing: Science for the People

#504 The Art of Logic
How can mathematics help us have better arguments? This week we spend the hour with "The Art of Logic in an Illogical World" author, mathematician Eugenia Cheng, as she makes her case that the logic of mathematics can combine with emotional resonance to allow us to have better debates and arguments. Along the way we learn a lot about rigorous logic using arguments you're probably having every day, while also learning a lot about our own underlying beliefs and assumptions.