Accelerated molecular dynamics with the bond-boost method

Radu A. Miron; Kristen A. Fichthorn

doi:10.1063/1.1603722

Accelerated molecular dynamics with the bond-boost method

Radu A. Miron, Kristen A. Fichthorn

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154 Scopus citations

Abstract

A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.

Original language	English (US)
Pages (from-to)	6210-6216
Number of pages	7
Journal	Journal of Chemical Physics
Volume	119
Issue number	12
DOIs	https://doi.org/10.1063/1.1603722
State	Published - Sep 22 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1603722

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title = "Accelerated molecular dynamics with the bond-boost method",

abstract = "A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.",

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T1 - Accelerated molecular dynamics with the bond-boost method

AU - Miron, Radu A.

AU - Fichthorn, Kristen A.

PY - 2003/9/22

Y1 - 2003/9/22

N2 - A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.

AB - A method for accelerating molecular-dynamics simulations of infrequent events was discussed. It is found that the boost potential was an empirical function determined by the deviation of the bond lengths of a specified set of atoms from equilibrium. It is observed that application of method to the diffusion of Cu atoms on the Cu surface using an embedded-atom potential yields correct rate for adatom hopping.

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U2 - 10.1063/1.1603722

DO - 10.1063/1.1603722

M3 - Article

AN - SCOPUS:0142090170

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EP - 6216

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Accelerated molecular dynamics with the bond-boost method

Abstract

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