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Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics†
AbstractWe 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.
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Lin, L.; Lu, J.; Shao, S. Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics. Entropy 2014, 16, 110-137.View more citation formats
Lin L, Lu J, Shao S. Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics. Entropy. 2014; 16(1):110-137.Chicago/Turabian Style
Lin, Lin; Lu, Jianfeng; Shao, Sihong. 2014. "Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics." Entropy 16, no. 1: 110-137.