Crystallization mechanisms for supercooled liquid Xe at high pressure and temperature: Hybrid Monte Carlo molecular simulations

2008 ◽  
Vol 77 (5) ◽  
Author(s):  
Caroline Desgranges ◽  
Jerome Delhommelle
Keyword(s):  
High Pressure ◽  
Monte Carlo ◽  
Molecular Simulations ◽  
Supercooled Liquid ◽  
High Pressure And Temperature ◽  
Hybrid Monte Carlo

scholarly journals Combining stochastic and deterministic approaches within high efficiency molecular simulations

2013 ◽  
Vol 11 (4) ◽  
Author(s):  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Jon Mujika
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
High Efficiency ◽  
Rare Event ◽  
Molecular Simulations ◽  
Monte Carlo Sampling ◽  
Symplectic Integrators ◽  
Computational Time ◽  
Hybrid Monte Carlo ◽  
Event Dynamics

AbstractGeneralized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). While conventional hybrid Monte Carlo methods completely re-sample particle’s velocities between MD trajectories, our method suggests a partial velocity update procedure which keeps a part of the dynamic information throughout the simulation. We use shadow (modified) Hamiltonians, the asymptotic expansions in powers of the discretization parameter corresponding to timestep, which are conserved by symplectic integrators to higher accuracy than true Hamiltonians. We present the implementation of this method into the highly efficient MD code GROMACS and demonstrate its performance and accuracy on computationally expensive systems like proteins in comparison with the molecular dynamics techniques already available in GROMACS. We take advantage of the state-of-the-art algorithms adopted in the code, leading to an optimal implementation of the method. Our implementation introduces virtually no overhead and can accurately recreate complex biological processes, including rare event dynamics, saving much computational time compared with the conventional simulation methods.

scholarly journals Chemical Stability of FeOOH at High Pressure and Temperature, and Oxygen Recycling in Early Earth History

2021 ◽  
Author(s):  
Egor Koemets ◽  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Maxim Bykov ◽  
Elena Bykova ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Stability ◽  
Early Earth ◽  
High Pressure And Temperature ◽  
Earth History

Chemical stability of FeOOH at high pressure and temperature, and oxygen recycling in early Earth history

2021 ◽  
Author(s):  
Egor Koemets ◽  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Maxim Bykov ◽  
Elena Bykova ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Stability ◽  
Early Earth ◽  
High Pressure And Temperature ◽  
Earth History

scholarly journals Beryllium polyhydride Be4H8(H2)2 synthesized at high pressure and temperature

2020 ◽  
Vol 4 (12) ◽  
Author(s):  
Takahiro Matsuoka ◽  
Hiroshi Fujihisa ◽  
Takahiro Ishikawa ◽  
Takaya Nakagawa ◽  
Keiji Kuno ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressure And Temperature

scholarly journals The Ising model with Hybrid Monte Carlo

2021 ◽  
Vol 265 ◽  
pp. 107978
Author(s):  
Johann Ostmeyer ◽  
Evan Berkowitz ◽  
Thomas Luu ◽  
Marcus Petschlies ◽  
Ferenc Pittler
Keyword(s):  
Monte Carlo ◽  
Ising Model ◽  
Hybrid Monte Carlo
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