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

Journal Article · Mon Aug 01 00:00:00 EDT 1994 · Journal of Computational Physics; (United States)

DOI:https://doi.org/10.1006/jcph.1994.1139· OSTI ID:7032698

Bolton, K; Nordholm, S ^[1]

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1. Univ. of Goeteborg, Goeteborg (Sweden) Chalmers Univ. of Technology, Goeteborg (Sweden)

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.

• OSTI ID: 7032698
• Journal Information: Journal of Computational Physics; (United States), Vol. 113:2; ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

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