scholarly journals The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

2005 ◽  
Vol 122 (1) ◽  
pp. 014515 ◽  
Author(s):  
Joost VandeVondele ◽  
Fawzi Mohamed ◽  
Matthias Krack ◽  
Jürg Hutter ◽  
Michiel Sprik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Influence Of Temperature ◽  
Functional Models

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics simulation of liquid water and water–vapor interface

2001 ◽  
Vol 115 (21) ◽  
pp. 9815-9820 ◽  
Author(s):  
Peter Vassilev ◽  
Christoph Hartnig ◽  
Marc T. M. Koper ◽  
Frédéric Frechard ◽  
Rutger A. van Santen
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface
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