Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics†

Entropy

Lin Lin¹  Jianfeng Lu² 

[1] Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA; E-Mail:;Department of Mathematics and Department of Physics, Duke University, Box 90320, Durham, NC 27708, USA; E-Mail:

关键词: ab initio molecular dynamics;    self-consistent field iteration;    time reversibility;    stability;   

DOI  :  10.3390/e16010110

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland