Integrating the Car-Parrinello equations. I. Basic integration techniques

Mark Tuckerman, Michele Parrinello

Research output: Contribution to journalArticle

Abstract

In this paper and in a companion paper [M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1316 (1994)] the problem of integrating the equations of motion in Car-Parrinello simulations is addressed. In this paper, new techniques for treating the constraint problem based on the velocity Verlet integrator and the Gaussian dynamics are presented. Questions of adiabaticity and temperature control are discussed, and it is shown how to combine the new techniques with the recently developed Nosé-Hoover chain thermostat method. All new techniques are described using the formalism of operator factorizations applied to the classical Liouville propagator. In the companion paper, the formalism and application of multiple time scale methodology in Car-Parrinello simulations are discussed.

Original languageEnglish (US)
Pages (from-to)1302-1315
Number of pages14
JournalThe Journal of chemical physics
Volume101
Issue number2
StatePublished - 1994

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Railroad cars
formalism
Thermostats
thermostats
integrators
temperature control
Factorization
factorization
Temperature control
Equations of motion
Mathematical operators
equations of motion
simulation
methodology
operators
propagation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Integrating the Car-Parrinello equations. I. Basic integration techniques. / Tuckerman, Mark; Parrinello, Michele.

In: The Journal of chemical physics, Vol. 101, No. 2, 1994, p. 1302-1315.

Research output: Contribution to journalArticle

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