Analysis of time reversible born-oppenheimer molecular dynamics
Abstract
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.
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https://hdl.handle.net/10161/14095Published Version (Please cite this version)
10.3390/e16010110Publication Info
Lin, L; Lu, J; & Shao, S (2014). Analysis of time reversible born-oppenheimer molecular dynamics. Entropy, 16(1). pp. 110-137. 10.3390/e16010110. Retrieved from https://hdl.handle.net/10161/14095.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Jianfeng Lu
Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm
development for problems from computational physics, theoretical chemistry, materials
science and other related fields.More specifically, his current research focuses include:Electronic
structure and many body problems; quantum molecular dynamics; multiscale modeling
and analysis; rare events and sampling techniques.

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