PbTiO3 at Finite Temperature: An Ab-initio Molecular Dynamics Study

2003 ◽  
Author(s):  
V. Srinivasan
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Finite Temperature ◽  
Ab Initio Molecular Dynamics

scholarly journals Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers

2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Igor O. Sokolov ◽  
Panagiotis Kl. Barkoutsos ◽  
Lukas Moeller ◽  
Philippe Suchsland ◽  
Guglielmo Mazzola ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Finite Temperature ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Computers ◽  
Dynamics Simulations

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2021 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Mal-Soon Lee ◽  
Simuck F. Yuk ◽  
Difan Zhang ◽  
Gregory Collinge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Sampling Techniques ◽  
Enhanced Sampling ◽  
Catalytic Systems ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and...

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.

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