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Extended Lagrangian...
Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation
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- Niklasson, Anders M. N. (author)
- KTH,Tillämpad materialfysik,Los Alamos National Laboratory
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- Steneteg, Peter (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Odell, Anders (author)
- KTH,Tillämpad materialfysik,Los Alamos National Laboratory
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- Bock, Nicolas (author)
- Los Alamos National Laboratory
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- Challacombe, Matt (author)
- Los Alamos National Laboratory
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- Tymczak, C J (author)
- Los Alamos National Laboratory
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- Holmstroem, Erik (author)
- Los Alamos National Laboratory
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- Zheng, Guishan (author)
- Harvard University
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- Weber, Valery (author)
- University of Zurich
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(creator_code:org_t)
- AIP Publishing, 2009
- 2009
- English.
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In: JOURNAL OF CHEMICAL PHYSICS. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 130:21, s. 148075-
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
Keyword
- ab initio calculations
- fluctuations
- molecular dynamics method
- NATURAL SCIENCES
- NATURVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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