Langevin dynamics in constant pressure extended systems

D Quigley; M I J Probert

doi:10.1063/1.1755657

Langevin dynamics in constant pressure extended systems

D Quigley, M I J Probert

Physics

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

Abstract

The advantages of performing Langevin dynamics in extended systems are discussed. A simple Langevin dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab initio plane wave density functional theory code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2003)] is demonstrated. (C) 2004 American Institute of Physics.

Original language	English
Pages (from-to)	11432-11441
Number of pages	10
Journal	Journal of Chemical Physics
Volume	120
Issue number	24
DOIs	https://doi.org/10.1063/1.1755657
Publication status	Published - 22 Jun 2004

Keywords

TEMPERATURE MOLECULAR-DYNAMICS
NON-HAMILTONIAN SYSTEMS
SIMULATIONS

Access to Document

10.1063/1.1755657

http://dx.doi.org/10.1063/1.1755657

Cite this

@article{a33a9fd04e5c4ee3adb2f46ad186e4ad,

title = "Langevin dynamics in constant pressure extended systems",

abstract = "The advantages of performing Langevin dynamics in extended systems are discussed. A simple Langevin dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab initio plane wave density functional theory code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2003)] is demonstrated. (C) 2004 American Institute of Physics.",

keywords = "TEMPERATURE MOLECULAR-DYNAMICS, NON-HAMILTONIAN SYSTEMS, SIMULATIONS",

author = "D Quigley and Probert, {M I J}",

year = "2004",

month = jun,

day = "22",

doi = "10.1063/1.1755657",

language = "English",

volume = "120",

pages = "11432--11441",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "24",

}

TY - JOUR

T1 - Langevin dynamics in constant pressure extended systems

AU - Quigley, D

AU - Probert, M I J

PY - 2004/6/22

Y1 - 2004/6/22

N2 - The advantages of performing Langevin dynamics in extended systems are discussed. A simple Langevin dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab initio plane wave density functional theory code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2003)] is demonstrated. (C) 2004 American Institute of Physics.

AB - The advantages of performing Langevin dynamics in extended systems are discussed. A simple Langevin dynamics scheme for producing the canonical ensemble is reviewed, and is then extended to the Hoover ensemble. We show that the resulting equations of motion generate the isobaric isothermal ensemble. The Parrinello-Rahman ensemble is then discussed and we show that despite the presence of intrinsic probability gradients in this system, a Langevin dynamics approach samples the extended phase space in the correct fashion. The implementation of these methods in the ab initio plane wave density functional theory code CASTEP [M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clarke, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2003)] is demonstrated. (C) 2004 American Institute of Physics.

KW - TEMPERATURE MOLECULAR-DYNAMICS

KW - NON-HAMILTONIAN SYSTEMS

KW - SIMULATIONS

U2 - 10.1063/1.1755657

DO - 10.1063/1.1755657

M3 - Article

SN - 0021-9606

VL - 120

SP - 11432

EP - 11441

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -