Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching

2004 ◽  
Vol 120 (23) ◽  
pp. 10896-10913 ◽  
Author(s):  
Sergei Izvekov ◽  
Michele Parrinello ◽  
Christian J. Burnham ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Condensed Phase ◽  
New Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Force Matching ◽  
Effective Force ◽  
Phase Systems

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
Sign in / Sign up

Export Citation Format

Share Document