Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

2018 ◽  
Vol 20 (48) ◽  
pp. 30209-30218 ◽  
Author(s):  
Yinan Shu ◽  
Sijia S. Dong ◽  
Kelsey A. Parker ◽  
Junwei L. Bao ◽  
Linyao Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Zero Point ◽  
Molecular Dynamics Method ◽  
Zero Point Energy ◽  
Point Energy ◽  
Quasiclassical Trajectories ◽  
Dynamics Method

We present a new semiclassical molecular dynamics method designed to improve the treatment of the zero-point energy in quasiclassical trajectories.

scholarly journals Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations

2016 ◽  
Vol 12 (12) ◽  
pp. 5688-5697 ◽  
Author(s):  
Fabien Brieuc ◽  
Yael Bronstein ◽  
Hichem Dammak ◽  
Philippe Depondt ◽  
Fabio Finocchi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Zero Point Energy ◽  
Point Energy ◽  
Energy Leakage ◽  
Dynamics Simulations
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