Analysis of time reversible born-oppenheimer molecular dynamics
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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. ©2013 by the author; licensee MDPI, Basel, Switzerland.
Published Version (Please cite this version)10.3390/e16010110
Publication InfoLin, 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.
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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.