Constant pressure ab initio molecular dynamics with discrete variable representation basis sets

Zhonghua Ma, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

The use of discrete variable representation (DVR) basis sets within ab initio molecular dynamics calculations allows the latter to be performed with converged energies and, more importantly, converged forces. In this paper, we show how to carry out ab initio molecular dynamics calculations in the isothermal-isobaric ensemble with fully flexible simulation boxes within the DVR basis set framework. In particular, we derive the appropriate DVR based expression for the pressure tensor when the electronic structure is represented using Kohn-Sham density functional theory, and we examine the convergence of this expression as a function of the basis set size. An illustrative example using 64 silicon atoms in a fully flexible box using a combination of the Martyna-Tobias-Klein [Martyna, J. Chem. Phys. 101, 4177 (1994)] and Car-Parrinello [Car and Parinello, Phys. Rev. Lett. 55, 2471 (1985)] algorithms is presented to demonstrate the efficacy of the approach.

Original languageEnglish (US)
Article number184110
JournalJournal of Chemical Physics
Volume133
Issue number18
DOIs
StatePublished - Nov 14 2010

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Molecular Dynamics Simulation
Molecular dynamics
Railroad cars
molecular dynamics
Pressure
boxes
Silicon
Electronic structure
Density functional theory
Tensors
Atoms
tensors
density functional theory
electronic structure
silicon
atoms
simulation
energy

ASJC Scopus subject areas

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

Cite this

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets. / Ma, Zhonghua; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 133, No. 18, 184110, 14.11.2010.

Research output: Contribution to journalArticle

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