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Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

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http://journals.cambridge.org/article_S2059852116003820},
Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalMRS Advances
Early online date23 May 2016
DOIs
StateE-pub ahead of print - 23 May 2016

Abstract

Long wavelength acoustic phonons are normally weakly coupled to other vibrational
modes in a crystalline system. This is particularly problematic in molecular dynamics
calculations where vibrations at the system-size scale are typically excited at initiation. The
equilibration time for these vibrations depends on the strength of coupling to other modes, so is
typically very long. A very simple deterministic method is presented which removes this
problem. Examples of equilibration in lithium and a martensitic phase transition in sodium are
used to demonstrate the method.

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