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Time-reversible Born-Oppenheimer molecular dynamics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2006 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 97, no 12, 123001- p.Article in journal (Refereed) Published
Abstract [en]

We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the nonlinearity and incompleteness of the self-consistent field procedure. With a time-reversible lossless propagation the simulated dynamics is stabilized with respect to a systematic long-term energy drift and the number of self-consistency cycles can be kept low thanks to a good initial guess given from the electronic propagation. The proposed molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation, which preserves a detailed balance between propagation forwards and backwards in time.

Place, publisher, year, edition, pages
2006. Vol. 97, no 12, 123001- p.
Keyword [en]
DENSITY-FUNCTIONAL THEORY, 1ST PRINCIPLES SIMULATIONS, CAR-PARRINELLO, CONVERGENCE ACCELERATION, CLASSICAL TRAJECTORIES, INTEGRATORS, SURFACE, MATRIX, ACCURACY, ORBITALS
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-37719DOI: 10.1103/PhysRevLett.97.123001ISI: 000240680400020Scopus ID: 2-s2.0-33748775457OAI: oai:DiVA.org:kth-37719DiVA: diva2:434992
Note
QC 20110816Available from: 2011-08-16 Created: 2011-08-16 Last updated: 2017-12-08Bibliographically approved

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Niklasson, Anders M. N.
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