Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics

2021 ◽  
pp. e1923848
Author(s):  
Charlles R. A. Abreu ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Time Scale ◽  
Large Time ◽  
Multiple Time ◽  
Multiple Time Scale

scholarly journals Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

2011 ◽  
Vol 134 (1) ◽  
pp. 014103 ◽  
Author(s):  
Joseph A. Morrone ◽  
Thomas E. Markland ◽  
Michele Ceriotti ◽  
B. J. Berne
Keyword(s):  
Molecular Dynamics ◽  
Time Scale ◽  
Colored Noise ◽  
Multiple Time ◽  
Multiple Time Scale

Reply to Comment on: Reversible multiple time scale molecular dynamics

1993 ◽  
Vol 99 (3) ◽  
pp. 2278-2279 ◽  
Author(s):  
M. Tuckerman ◽  
B. J. Berne ◽  
G. J. Martyna
Keyword(s):  
Molecular Dynamics ◽  
Time Scale ◽  
Multiple Time ◽  
Multiple Time Scale

Multiple time scale Hartree-Fock molecular dynamics

1993 ◽  
Vol 45 (1) ◽  
pp. 59-70 ◽  
Author(s):  
Bernd Hartke ◽  
Douglas A. Gibson ◽  
Emily A. Carter
Keyword(s):  
Molecular Dynamics ◽  
Time Scale ◽  
Multiple Time ◽  
Multiple Time Scale ◽  
Hartree Fock
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