Constant pressure Langevin dynamics: Theory and application

Computer Physics Communications

Volumn 169, Issue 1-3, 2005, Pages 322-325

  Quigley, D ^a   Probert, M I J ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

Author keywords

Ab initio molecular dynamics; Langevin dynamics; Non Hamiltonian systems

Indexed keywords

COMPUTER SIMULATION; ERROR ANALYSIS; HAMILTONIANS; PRESSURE EFFECTS; RANDOM PROCESSES; THEOREM PROVING;

AB-INITIO MOLECULAR DYNAMICS; LANGEVIN DYNAMICS; NON-HAMILTONIAN SYSTEMS; PRESSURE-REGULATING SYSTEMS;

MOLECULAR DYNAMICS;

EID: 21244471900     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.03.072     Document Type: Conference Paper

References (7)

1. A. Kolb, and B. Dünweg Optimized constant pressure stochastic dynamics J. Chem. Phys. 111 1999 4453 4459
2. H.C. Andersen Molecular dynamics simulations at constant pressure and/or temperature J. Chem. Phys. 71 1980 2384
3. D. Quigley, and M.I.J. Probert Langevin dynamics in constant pressure extended systems J. Chem. Phys. 120 24 2004 11432 11442
4. G.J. Martyna, J.T. Tobias, and M.L. Klein Constant pressure molecular dynamics algorithms J. Chem. Phys. 101 5 1994 4177 4189
5. M.E. Tuckerman, Y. Liu, G. Ciccotti, and G.J. Martyna Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems J. Chem. Phys. 115 2001 1678 1702
6. D.W. Brenner Empirical potential for hydrocarbons for use in simulating the chemical vapor-deposition of diamond films Phys. Rev. B 42 1990 9458 9471
7. M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne First-principles simulation: Ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 14 11 2002 2717 2743