scholarly journals Ab Initio Molecular Dynamics Simulation of Liquid Water with the Fragment-based Quantum Mechanical Approach under Periodic Boundary Conditions

2021 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Water ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

RELAXATION OF HOT ELECTRONS.: A SIMPLE AND EFFICIENT QUANTUM MECHANICAL MOLECULAR DYNAMICS SIMULATION METHOD

1994 ◽  
Vol 05 (06) ◽  
pp. 1007-1019
Author(s):  
A.M. MAZZONE
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Method ◽  
Point Of View ◽  
Hot Electrons ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Computational Point ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

A molecular dynamics simulation method designed for the analysis of hot electrons-lattice interactions is presented. The physics is based on a simplified quantum mechanical approach and from the computational point of view the simulation has been designed for parallel computing. The results are in agreement with other theories and experimental trends.

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 Investigation of Pressure Effect on Structure of 3Al2O3.2SiO2 System

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Pham Tri Dung ◽  
Nguyen Quang Bau ◽  
Nguyen Thi Thu Ha ◽  
Mai Thi Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Periodic Boundary ◽  
Pressure Effect ◽  
Bond Angle ◽  
Periodic Boundary Conditions ◽  
Pair Interaction ◽  
Dynamics Simulation

The paper presents research results of structure of the Mullite system (3Al2O3.2SiO2) by  Molecular Dynamics simulation (MDs) using the Born–Mayer– Huggins pair interaction and periodic boundary conditions. The simulation is performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system have been clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

scholarly journals Ab initio molecular dynamics simulation of liquid water and water–vapor interface

2001 ◽  
Vol 115 (21) ◽  
pp. 9815-9820 ◽  
Author(s):  
Peter Vassilev ◽  
Christoph Hartnig ◽  
Marc T. M. Koper ◽  
Frédéric Frechard ◽  
Rutger A. van Santen
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Vapor Interface
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