Cell multipole method for molecular simulations in bulk and confined systems

Jie Zheng; Ramkumar Balasundaram; Stevin H. Gehrke; Grant S. Heffelfinger; William A. Goddard; Shaoyi Jiang

doi:10.1063/1.1553979

Cell multipole method for molecular simulations in bulk and confined systems

Jie Zheng
, Ramkumar Balasundaram
, Stevin H. Gehrke
, Grant S. Heffelfinger
, William A. Goddard
, Shaoyi Jiang

University of Washington
Kansas State University
Sandia National Laboratories, New Mexico
Beckman Institute

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

langue originale	Anglais
Pages (de - à)	5347-5355
Nombre de pages	9
journal	Journal of Chemical Physics
Volume	118
Numéro de publication	12
Les DOIs	https://doi.org/10.1063/1.1553979
état	Publié - 22 mars 2003
Modification externe	Oui

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10.1063/1.1553979

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title = "Cell multipole method for molecular simulations in bulk and confined systems",

abstract = "The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.",

author = "Jie Zheng and Ramkumar Balasundaram and Gehrke, \{Stevin H.\} and Heffelfinger, \{Grant S.\} and Goddard, \{William A.\} and Shaoyi Jiang",

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T1 - Cell multipole method for molecular simulations in bulk and confined systems

AU - Zheng, Jie

AU - Balasundaram, Ramkumar

AU - Gehrke, Stevin H.

AU - Heffelfinger, Grant S.

AU - Goddard, William A.

AU - Jiang, Shaoyi

PY - 2003/3/22

Y1 - 2003/3/22

N2 - The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

AB - The optimal hierarchical cell and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics (MD) simulations of 3D systems. CMM was then extended to MD simulations for quasi-2D systems and grand canonical ensemble Monte Carlo (GCMC) simulations for both 3D and quasi-2D systems. These methods were tested on pure, binary, and ternary systems. The resultant data were analyzed in detail.

U2 - 10.1063/1.1553979

DO - 10.1063/1.1553979

M3 - Article

AN - SCOPUS:0345382638

SN - 0021-9606

VL - 118

SP - 5347

EP - 5355

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

ER -

Cell multipole method for molecular simulations in bulk and confined systems

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