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Analysis of time reversible born-oppenheimer molecular dynamics Lin, L Lu, J Shao, S 2017-04-26T17:32:57Z 2017-04-26T17:32:57Z 2014-01-01
dc.description.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.
dc.publisher MDPI AG
dc.relation.ispartof Entropy
dc.relation.isversionof 10.3390/e16010110
dc.title Analysis of time reversible born-oppenheimer molecular dynamics
dc.type Journal article Lu, J|0598771
pubs.begin-page 110
pubs.end-page 137
pubs.issue 1
pubs.organisational-group Chemistry
pubs.organisational-group Duke
pubs.organisational-group Mathematics
pubs.organisational-group Physics
pubs.organisational-group Trinity College of Arts & Sciences
pubs.publication-status Published
pubs.volume 16
dc.identifier.eissn 1099-4300
duke.contributor.orcid Lu, J|0000-0001-6255-5165

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