Are Gauss-Legendre methods useful in molecular dynamics?

DOI10.1016/0377-0427(95)00151-4zbMath0856.65083OpenAlexW1993554648MaRDI QIDQ1919419

Yanyan Li

Publication date: 24 February 1997

Published in: Journal of Computational and Applied Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0377-0427(95)00151-4

zbMATH Keywords

Hamiltoniannumerical experimentsmolecular dynamicsVerlet methodGauss-Legendre methodsymplectic formulas

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Numerical methods for initial value problems involving ordinary differential equations (65L05) Dynamical aspects of finite-dimensional Hamiltonian and Lagrangian systems (37J99) Molecular physics (81V55)

Related Items (6)

Classification of explicit three-stage symplectic difference schemes for the numerical solution of natural Hamiltonian systems: a comparative study of the accuracy of high-order schemes on molecular dynamics problems ⋮ Domain-decomposition parallelization for molecular dynamics algorithm with short-ranged potentials on Epiphany architecture ⋮ A rapidly converging method for solving the Euler equation ⋮ Stochastic and dynamic properties of molecular dynamics systems: Simple liquids, plasma and electrolytes, polymers ⋮ Stochastic theory of the classical molecular dynamics method ⋮ Variable step implementation of geometric integrators

Cites Work

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• Runge-Kutta schemes for Hamiltonian systems
• Explicit, high-order Runge-Kutta-Nyström methods for parallel computers
• Parallel iteration of high-order Runge-Kutta methods with stepsize control
• The Development of Variable-Step Symplectic Integrators, with Application to the Two-Body Problem
• Solving Ordinary Differential Equations I
• Explicit Canonical Methods for Hamiltonian Systems

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