Analysis of time reversible born-oppenheimer molecular dynamics

Journal Article (Journal Article)

We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory. ©2013 by the author; licensee MDPI, Basel, Switzerland.

Full Text

Duke Authors

Cited Authors

  • Lin, L; Lu, J; Shao, S

Published Date

  • January 1, 2014

Published In

Volume / Issue

  • 16 / 1

Start / End Page

  • 110 - 137

Electronic International Standard Serial Number (EISSN)

  • 1099-4300

Digital Object Identifier (DOI)

  • 10.3390/e16010110

Citation Source

  • Scopus