Self-consistent field theory based molecular dynamics with linear system-size scaling
Richters D, Kühne TD (2014)
Publication Type: Journal article
Publication year: 2014
Journal
Book Volume: 140
Article Number: 134109
Journal Issue: 13
DOI: 10.1063/1.4869865
Abstract
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions. © 2014 AIP Publishing LLC.
Involved external institutions
Germany (DE)How to cite
APA:
Richters, D., & Kühne, T.D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. Journal of Chemical Physics, 140(13). https://dx.doi.org/10.1063/1.4869865
MLA:
Richters, Dorothee, and Thomas D. Kühne. "Self-consistent field theory based molecular dynamics with linear system-size scaling." Journal of Chemical Physics 140.13 (2014).
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