Structural Modeling of Ge6.25As32.5Se61.25Using a Combination of Reverse Monte Carlo and Ab Initio Molecular Dynamics

2014 ◽  
Vol 118 (26) ◽  
pp. 4790-4796 ◽  
Author(s):  
George Opletal ◽  
Daniel W. Drumm ◽  
Rong P. Wang ◽  
Salvy P. Russo
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Structural Modeling ◽  
Ab Initio Molecular Dynamics ◽  
Reverse Monte Carlo

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

2020 ◽  
pp. 523-543
Author(s):  
Jürg Hutter ◽  
Jan Wilhelm ◽  
Vladimir V. Rybkin ◽  
Mauro Del Ben ◽  
Joost VandeVondele
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Monte Carlo Sampling ◽  
Ab Initio Molecular Dynamics

scholarly journals MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

2018 ◽  
pp. 1-21 ◽  
Author(s):  
Jürg Hutter ◽  
Jan Wilhelm ◽  
Vladimir V. Rybkin ◽  
Mauro Del Ben ◽  
Joost VandeVondele
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Monte Carlo Sampling ◽  
Ab Initio Molecular Dynamics

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Sign in / Sign up

Export Citation Format

Share Document