Chemical Accuracy Obtained in an Ab Initio Molecular Dynamics Simulation of a Fluid by Inclusion of a Three-Body Potential

1998 ◽  
Vol 4 (3) ◽  
pp. 383-388 ◽  
Author(s):  
Barbara Kirchner ◽  
Elena Ermakova ◽  
Jan Solca ◽  
Hanspeter Huber
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Three Body ◽  
Body Potential

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
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