scholarly journals Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations

2001 ◽  
Vol 85 (4-5) ◽  
pp. 225-238 ◽  
Author(s):  
M. Tommasini ◽  
V. Chernyak ◽  
S. Mukamel
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Molecular Dynamics Simulations ◽  
Electronic Density ◽  
Matrix Algorithm ◽  
Dynamics Simulations

scholarly journals GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

2014 ◽  
Vol 10 (4) ◽  
pp. 1361-1365 ◽  
Author(s):  
Robert E. Duke ◽  
Oleg N. Starovoytov ◽  
Jean-Philip Piquemal ◽  
G. Andrés Cisneros
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Electronic ◽  
Electronic Density ◽  
Dynamics Simulations
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