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Opportunity at National Institute of Standards and Technology (NIST)

Computational Methods for the Solution of the Time Dependent Schroedinger Equation

Location

Information Technology Laboratory, Applied and Computational Mathematics Division

RO# Location
50.77.11.B8188 Gaithersburg, MD

Please note: This Agency only participates in the February and August reviews.

Advisers

Name E-mail Phone
Schneider, Barry I bis@nist.gov 301.975.4685

Description

The solution of the time dependent Schroedinger equation for many-electron atoms and molecules exposed to electromagnetic radiation presents a formidable problem both conceptually and computationally. A group of researchers at Drake University, the University of Central Florida, Aarhus University in Denmark, and NIST have been developing quite sophisticated computational approaches to treating "small" atomic and molecular systems exposed to short, intense laser radiation. Our approach marries the most advanced quantum chemistry methods at short range with finite element methods at long range to produce optimal representations over all space.  Extracting quantitative results has necessitated the development of sophisticated algorithms and requires large-scale calculations on supercomputers. The methods developed are state-of-the-art and the computer codes are algorithmically designed to scale efficiently to many thousands of processors. They have been applied to a number of one, two, and many electron atoms and molecules to extract single and double ionization probabilities. To date, the calculations have revealed numerous interesting and unexpected features, in single and double ionization processes that are among the first of their kind.

We are expanding the scope of our work in several ways. In order to treat larger molecular systems, new approaches are required. These include things such as developing more efficient hybrid basis sets adapted to treat large molecules, new time propagation algorithms and density-functional-based methods that are needed to quantitatively model dynamical processes in very large molecular systems. 

The group currently has a number of NSF awards and has successfully competed for computational resources on the eXtreme Science and Engineering Discovery Environment project. An Associate joining the project will have access to the most sophisticated and powerful computers in the world and will also get to collaborate with a world class group of theoretical and computational physicists.

 

References

Schneider BI, et al: Advances in Chemical Physics 157: John. Wiley & Sons, Inc

Feist J, et al: Physical Review Letters 103: 063002, 2009

Guan X, et al: Physical Review A 88: 043402, 2013

Guan X, et al: Physical Review A 90: 043416, 2014

Michalak L, et al: Physical Review Letters 104: 017202, 2010

Pederson MR, et al: Journal Chemical Physics 140: 121103, 2014

Pederson MR, Khanna SN: Physical Review B 60: 9566, 1999

 

Keywords:
Quantum dynamics; Electron correlation; Computational physics; Laser-matter interaction; Density functional methods; Algorithm development;

Eligibility

Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants
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