Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

Graeme Ackland

doi:10.1557/adv.2016.382

Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

Graeme Ackland

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1-9
Number of pages	9
Journal	MRS Advances
Early online date	23 May 2016
DOIs	https://doi.org/10.1557/adv.2016.382
Publication status	E-pub ahead of print - 23 May 2016

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http://journals.cambridge.org/article_S2059852116003820},

2 Finished

Interatomic potentials for oxide - metal interfaces in molecular dynamics
Ackland, G. (Principal Investigator)
UK-based charities
1/05/14 → 30/04/19
Project: Research
MAMINA
Ackland, G. (Principal Investigator)
EU government bodies
1/09/08 → 31/08/12
Project: Research

1 Article

The MOLDY short-range molecular dynamics package
Ackland, G. J., D'Mellow, K., Daraszewicz, S. L., Hepburn, D. J., Uhrin, M. & Stratford, K., Dec 2011, In: Computer Physics Communications. 182, 12, p. 2587-2604 18 p.
Research output: Contribution to journal › Article › peer-review

1 Participation in conference

MRS
Ackland, G. (Invited speaker)
31 Mar 2016
Activity: Participating in or organising an event types › Participation in conference

Cite this

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title = "Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics",

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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AB - 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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M3 - Article

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ER -

Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

Abstract

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Projects

Interatomic potentials for oxide - metal interfaces in molecular dynamics

MAMINA

Research output

The MOLDY short-range molecular dynamics package

Activities

MRS

Cite this