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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-19937

Niklasson, A M N; Steneteg, P; Odell, A; Bock, N; Challacombe, M; Tymczak, C J; Holmstroem, E; Zheng, G; Weber, V (2009). Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation. Journal of Chemical Physics, 130(21):214109.

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Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson , Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation of numerical errors. For long simulation times under ``noisy'' conditions, numerical errors may therefore accumulate to large fluctuations. We solve this problem by including a dissipative external electronic force that removes noise while keeping the energy stable. The approach corresponds to a Langevin-like dynamics for the electronic degrees of freedom with internal numerical error fluctuations and external, approximately energy conserving, dissipative forces. By tuning the dissipation to balance the numerical fluctuations the external perturbation can be kept to a minimum.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Deposited On:31 Jul 2009 11:25
Last Modified:05 Jun 2014 13:50
Publisher:American Institute of Physics
Publisher DOI:10.1063/1.3148075
PubMed ID:19508058
Citations:Web of Science®. Times Cited: 24
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Scopus®. Citation Count: 18

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