scholarly journals A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

2018 ◽  
Vol 14 (6) ◽  
pp. 2834-2842 ◽  
Author(s):  
Elisa Liberatore ◽  
Rocco Meli ◽  
Ursula Rothlisberger
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Multiple Time ◽  
Time Step ◽  
Multiple Time Step ◽  
Dynamics Simulations

scholarly journals Multiple time step integrators in ab initio molecular dynamics

2014 ◽  
Vol 140 (8) ◽  
pp. 084116 ◽  
Author(s):  
Nathan Luehr ◽  
Thomas E. Markland ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Multiple Time ◽  
Time Step ◽  
Multiple Time Step
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