FLUCTUATION-DISSIPATION THEOREM CONSISTENT APPROXIMATION OF THE LANGEVIN DYNAMICS MODEL

被引：3

作者：

Ma, Lina ^{[1
]}

Li, Xiantao ^{[1
]}

Liu, Chun ^{[1
]}

机构：

[1] Penn State Univ, Dept Math, University Pk, PA 16802 USA

来源：

COMMUNICATIONS IN MATHEMATICAL SCIENCES | 2017年 / 15卷 / 04期

关键词：

molecular dynamics; Langevin dynamics; fluctuation-dissipation theorem; NUMERICAL-INTEGRATION; MOLECULAR-DYNAMICS; ALGORITHMS; EQUATIONS;

D O I：

10.4310/CMS.2017.v15.n4.a13

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

We present a numerical method for solving the Langevin dynamics model. Rather than the trajectory-wise accuracy, we focus on the consistency to the equilibrium statistics at the discrete level. A discrete fluctuation-dissipation theorem is imposed to ensure that the statistical properties are preserved.

引用

页码：1171 / 1181

页数：11

共 27 条

[1]

Allen M. P., 1989, Computer Simulation of Liquids

[2]

[Anonymous], 2002, Molecular Modeling and Simulation

[3] Finite-Temperature Coarse-Graining of One-Dimensional Models: Mathematical Analysis and Computational Approaches [J].

Blanc, X. ;

Le Bris, C. ;

Legoll, F. ;

Patz, C. .

JOURNAL OF NONLINEAR SCIENCE, 2010, 20 (02) :241-275

[4] STOCHASTIC BOUNDARY-CONDITIONS FOR MOLECULAR-DYNAMICS SIMULATIONS OF ST2 WATER [J].

BRUNGER, A ;

BROOKS, CL ;

KARPLUS, M .

CHEMICAL PHYSICS LETTERS, 1984, 105 (05) :495-500

[5] THE NUMERICAL STABILITY OF STOCHASTIC ORDINARY DIFFERENTIAL EQUATIONS WITH ADDITIVE NOISE [J].

Buckwar, E. ;

Riedler, M. G. ;

Kloeden, P. E. .

STOCHASTICS AND DYNAMICS, 2011, 11 (2-3) :265-281

[6] Numerical methods for second-order stochastic differential equations [J].

Burrage, Kevin ;

Lenane, Ian ;

Lythe, Grant .

SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2007, 29 (01) :245-264

[7] Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements [J].

Dellago, C ;

Bolhuis, PG ;

Chandler, D .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (22) :9236-9245

[8]

Deuflhard P., 2012, SCI COMPUTING ORDINA, P42

[9] The elementary Gaussian processes [J].

Doob, JL .

ANNALS OF MATHEMATICAL STATISTICS, 1944, 15 :229-282

[10] NUMERICAL-INTEGRATION OF STOCHASTIC DIFFERENTIAL-EQUATIONS [J].

HELFAND, E .

BELL SYSTEM TECHNICAL JOURNAL, 1979, 58 (10) :2289-2299

← 1 2 3 →