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Article . 2003 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2002
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Classical Langevin dynamics for model Hamiltonians

Authors: Cohen, Morrel H.;

Classical Langevin dynamics for model Hamiltonians

Abstract

AbstractWe propose a scheme for extending the model Hamiltonian method developed originally for studying the equilibrium properties of complex perovskite systems to include Langevin dynamics. The extension is based on Zwanzig's treatment of nonlinear generalized Langevin's equations. The parameters entering the equations of motion are to be determined by mapping from first‐principles calculations, as in the original model Hamiltonian method. The scheme makes possible, in principle, the study of the dynamics and kinetics of structural transformations inaccessible to the original model Hamiltonian method. Moreover, we show that the equilibrium properties are governed by an effective Hamiltonian which differs from that used in previous work by a term which captures the coherent part of the previously ignored dynamical interaction with the omitted degrees of freedom. We describe how the additional information required for the Langevin equations can be obtained by a minor extension of the previous mapping.

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
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