Time-Reversible Born-Oppenheimer Molecular Dynamics

Anders M. N. Niklasson, C. J. Tymczak, and Matt Challacombe
Phys. Rev. Lett. 97, 123001 – Published 18 September 2006

Abstract

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the nonlinearity and incompleteness of the self-consistent field procedure. With a time-reversible lossless propagation the simulated dynamics is stabilized with respect to a systematic long-term energy drift and the number of self-consistency cycles can be kept low thanks to a good initial guess given from the electronic propagation. The proposed molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation, which preserves a detailed balance between propagation forwards and backwards in time.

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  • Received 28 April 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.123001

©2006 American Physical Society

Authors & Affiliations

Anders M. N. Niklasson1,2,*, C. J. Tymczak1, and Matt Challacombe1

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 2Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

  • *Corresponding author. Email address: amn@lanl.gov

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Issue

Vol. 97, Iss. 12 — 22 September 2006

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