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

Mark E. 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
DOIs
StatePublished - 1994

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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