Reactant zero-point energy is needed to access the saddle point in molecular dynamics calculations of the association reaction H+C2D2→C2D2H∗

2013 ◽  
Vol 556 ◽  
pp. 39-43 ◽  
Author(s):  
Yong-Chang Han ◽  
Joel M. Bowman
Keyword(s):  
Molecular Dynamics ◽  
Saddle Point ◽  
Zero Point ◽  
Zero Point Energy ◽  
Point Energy ◽  
Molecular Dynamics Calculations ◽  
Association Reaction

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

FINITE TEMPERATURE RESULTS FROM CONSTRAINED FERMIONIZATION IN THE 2-D SPIN 1/2 HEISENBERG ANTIFERROMAGNET II: FLUCTUATIONS IN THE DIMER PHASES

1994 ◽  
Vol 08 (06) ◽  
pp. 757-776 ◽  
Author(s):  
M. DI STASIO ◽  
A. TAGLIACOZZO ◽  
E. ERCOLESSI ◽  
G. MORANDI
Keyword(s):  
Saddle Point ◽  
Specific Heat ◽  
Finite Temperature ◽  
Site Occupancy ◽  
Zero Point ◽  
Single Site ◽  
Heisenberg Antiferromagnet ◽  
Zero Point Energy ◽  
Saddle Point Approximation ◽  
Point Energy

The constraint of single-site occupancy is implemented in the fermionization of the model, within the saddle point approximation. The columnar and the staggered dimer phases are studied and the contribution of the fluctuations to the zero point energy and the specific heat is analyzed.

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.

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