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Entropy 2014, 16(1), 110-137; doi:10.3390/e16010110

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

1 Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA 2 Department of Mathematics and Department of Physics, Duke University, Box 90320, Durham, NC 27708, USA 3 LMAM and School of Mathematical Sciences, Peking University, Beijing 100871, China
Dedicated to the celebration of the 100th anniversary of the establishment of modern education system in mathematical sciences at Peking University.
* Author to whom correspondence should be addressed.
Received: 13 June 2013 / Revised: 10 July 2013 / Accepted: 9 September 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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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.
Keywords: ab initio molecular dynamics; self-consistent field iteration; time reversibility; stability ab initio molecular dynamics; self-consistent field iteration; time reversibility; stability
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Lin, L.; Lu, J.; Shao, S. Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics. Entropy 2014, 16, 110-137.

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