Donald L. Thompson's Theoretical Chemistry Group
Department of Chemistry, Schlundt Hall, University of Missouri - Columbia

SciDAC
Scientific Discovery through Advanced Computing

Advanced Computational Methods for Simulating
Chemical Reactions and Computing Rates

A Project Supported by the
Office of Basic Energy Sciences
of the
Department of Energy

Principal Investigator: Donald L. Thompson

The aim of this project is the development of better methods for computing reaction rates that take advantage of the current state-of-the-art quantum chemistry capabilities and high-performance computers. The practical goal is to develop automatic potential energy surface generation algorithms that will direct quantum chemistry codes to produce ab initio predictions of reaction rates and related dynamics quantities. Specifically, we are developing interpolative moving least-squares (IMLS) methods for accurately fitting ab initio energies to provide global potential energy surfaces and for use in direct dynamics simulations.

The realization of the goals of this program would provide direct methods for predicting reaction rates by using molecular dynamics and statistical theory methods that employ ab initio potential energy surfaces, making available to the scientific community methods and software that takes full advantage of modern computing environments and that require little human manipulation to yield accurate predictions of critical kinetics parameters.

This project is a collaborative effort between the MU Chemical Dynamics research group and the Chemical Dynamics Group at the Argonne National Laboratory.

Participants

University of Missouri- Columbia:

Oklahoma State University:
Argonne National Laboratory:
(http://www-unix.mcs.anl.gov/scidac/beskinetics), Emeritus Participants:
  • Dr. Igor Tokmakov
  • Dr. Gia G. Maisuradze
  • Dr. Akio Kawano

Publications and Preprints:

Richard Dawes, Donald L. Thompson, Albert F. Wagner, and Michael Minkoff,
"Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient optimal data point placement in high dimensions." (in prep).

Yin Guo, Donald L. Thompson, Igor Tokmakov, Albert F. Wagner, and Michael Minkoff,
"Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants." J. Chem. Phys., in press.

  Igor Tokmakov, Albert F. Wagner, Michael Minkoff, and Donald L. Thompson, “Interpolating Moving   Least-Squares Methods for Fitting Potential Energy Surfaces: Gradient Incorporation in One-Dimensional Applications,” J. Theor. Chem. Accts., in press.

Richard Dawes, Donald L. Thompson, Yin Guo, Albert F. Wagner, and Michael Minkoff,
"Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points." J. Chem. Phys. 126:184108 (2007)

Gia G. Maisuradze and Donald L. Thompson,
"Interpolating Moving Least-Squares Method for Fitting Potential Energy
Surfaces: Illustrative Approaches and Applications,"
J. Phys. Chem. A 107, 7118-7124 (2003). (Part of Donald J. Kouri Festschrift)

Gia G. Maisuradze, Donald L. Thompson, Albert F. Wagner,
and Michael Minkoff,
"Interpolating Moving Least-Squares Method for Fitting Potential Energy
Surfaces: Detailed Analysis of One Dimensional Applications,"
J. Chem. Phys. 119, 10002-10014 (2003).

Akio Kawano, Yin Guo, Donald L. Thompson, Albert F. Wagner,
and Michael Minkoff,
"Improving the Accuracy of Interpolated Potential Energy Surfaces by Using
an Analytical Zeroth-Order Potential Function,"
J. Chem. Phys. 120, 6414-6422 (2004).

Yin Guo, Akio Kawano, Donald L. Thompson, Albert F. Wagner,
and Michael Minkoff,
"Interpolating Moving Least-Squares Methods for Fitting Potential Energy
Surfaces: Applications to Classical Dynamics Calculations,"
J. Chem. Phys. 121, 5091-5097 (2004).

Gia G. Maisuradze, Akio Kawano, Donald L. Thompson, Albert F. Wagner,
and Michael Minkoff,
"Interpolating Moving Least-Squares Methods for Fitting Potential Energy
Surfaces: Analysis of an Application to a Six-Dimensional System,"
J. Chem. Phys. 121, 10329-10338 (2004).

IMLS PES Fitting Codes

Return to D.L. Thompson's Home Page