Buffered-cluster method for hybridization of density-functional theory and classical molecular dynamics: Application to stress-dependent reaction ofH2Oon nanostructured Si

2005 ◽  
Vol 72 (4) ◽  
Author(s):  
Shuji Ogata
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cluster Method ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Stress Dependent ◽  
Nanostructured Si

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Hybrid Simulations for Desinging of Nano-Interfacial Structures

2007 ◽  
Vol 127 ◽  
pp. 57-62
Author(s):  
Shuji Ogata ◽  
Takahisa Kouno
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cluster Method ◽  
The Novel ◽  
Electronic Density ◽  
Functional Theory ◽  
Interfacial Structures ◽  
Atomistic Computer Simulation ◽  
Simulation Scheme

There is growing demand to perform dynamic, atomistic computer-simulation of nano-scaled interfaces. For dynamic simulation of interesting processes at the nano-interfaces, we have been developing the hybrid simulation schemes by concurrently coupling the quantum description as the electronic density-functional theory and the classical description as the classical molecular dynamics. A quantum (QM) region composed of a relatively small number of atoms, is embedded with the novel buffered-cluster method in a classical (CL) region of atoms interacting through an empirical inter-atomic potential. The hybrid QM-CL simulation scheme is applied to various kinds of nano-processes including implantation of oxygen atoms to a Si slab relating to SIMOX technology.

Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory

2015 ◽  
Vol 119 (40) ◽  
pp. 12894-12904 ◽  
Author(s):  
Surya V. J. Yuvaraj ◽  
Ravil K. Zhdanov ◽  
Rodion V. Belosludov ◽  
Vladimir R. Belosludov ◽  
Oleg S. Subbotin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Functional Theory ◽  
Classical Molecular Dynamics
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