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Title: An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics

Abstract

The Verlet, Verlet leap frog, Gear fixed time step, Gear variable time step, Runge-Kutta, and Gauss-Radau algorithms have been compared using trajectory data obtained from the integration of a one-dimensional diatomic chain under constant pressure. Investigation into the times of local and normal mode relaxation and conservation of the constants of the motion facilitated comparison of the integration techniques. It has been found that the Gauss-Radau algorithm, which is not widely used in the simulation of chemical dynamics, generally affords a higher accuracy at an improved efficiency. 14 refs., 10 figs., 11 tabs.

Authors:
;  [1]
  1. Univ. of Goeteborg, Goeteborg (Sweden) Chalmers Univ. of Technology, Goeteborg (Sweden)
Publication Date:
OSTI Identifier:
7032698
Resource Type:
Journal Article
Journal Name:
Journal of Computational Physics; (United States)
Additional Journal Information:
Journal Volume: 113:2; Journal ID: ISSN 0021-9991
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; CHEMICAL BONDS; COMPUTERIZED SIMULATION; DIFFERENTIAL EQUATIONS; NUMERICAL SOLUTION; MOLECULES; EQUATIONS; SIMULATION; 664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-); 990200 - Mathematics & Computers

Citation Formats

Bolton, K, and Nordholm, S. An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics. United States: N. p., 1994. Web. doi:10.1006/jcph.1994.1139.
Bolton, K, & Nordholm, S. An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics. United States. https://doi.org/10.1006/jcph.1994.1139
Bolton, K, and Nordholm, S. 1994. "An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics". United States. https://doi.org/10.1006/jcph.1994.1139.
@article{osti_7032698,
title = {An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics},
author = {Bolton, K and Nordholm, S},
abstractNote = {The Verlet, Verlet leap frog, Gear fixed time step, Gear variable time step, Runge-Kutta, and Gauss-Radau algorithms have been compared using trajectory data obtained from the integration of a one-dimensional diatomic chain under constant pressure. Investigation into the times of local and normal mode relaxation and conservation of the constants of the motion facilitated comparison of the integration techniques. It has been found that the Gauss-Radau algorithm, which is not widely used in the simulation of chemical dynamics, generally affords a higher accuracy at an improved efficiency. 14 refs., 10 figs., 11 tabs.},
doi = {10.1006/jcph.1994.1139},
url = {https://www.osti.gov/biblio/7032698}, journal = {Journal of Computational Physics; (United States)},
issn = {0021-9991},
number = ,
volume = 113:2,
place = {United States},
year = {Mon Aug 01 00:00:00 EDT 1994},
month = {Mon Aug 01 00:00:00 EDT 1994}
}