Computational method for the intrasite matrix elements of the Hamiltonian for tight-binding molecular dynamics calculations

2004 ◽  
Vol 70 (23) ◽  
Author(s):  
Wataru Hayami
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Computational Method ◽  
Matrix Elements ◽  
Molecular Dynamics Calculations

ADDIMER DIFFUSIION ON THE Si(100) SURFACE

1999 ◽  
Vol 06 (06) ◽  
pp. 1015-1023 ◽  
Author(s):  
GUN-DO LEE ◽  
C. Z. WANG ◽  
Z. Y. LU ◽  
K. M. HO
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excellent Agreement ◽  
Tight Binding ◽  
Experiment Data ◽  
Energy Barriers ◽  
Molecular Dynamics Calculations

Diffusion of silicon addimer along the trough and from the trough to the top of dimer row on the Si(100) surface are investigated by tight-binding molecular dynamics calculations using the environment-dependent tight-binding silicon potential and by ab initio calculations using the Car–Parrinello method. The studies discover new diffusion pathways consisting of rotation of addimer. These new pathways have energy barriers in excellent agreement with experiment data and are more energetically favorable than other diffusion pathways studied previously.

Reactivity and Migration of Hydrogen in A-SI:H

1997 ◽  
Vol 467 ◽  
Author(s):  
R. Biswas ◽  
Qiming Li ◽  
B. C. Pan ◽  
Y. Yoon
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Hydrogen Diffusion ◽  
Tight Binding ◽  
Hydrogenated Amorphous Silicon ◽  
Dangling Bond ◽  
Molecular Dynamics Calculations ◽  
And Migration ◽  
Hydrogenated Amorphous

ABSTRACTTight-binding molecular dynamics calculations reveal a new mechanism for hydrogen diffusion in hydrogenated amorphous silicon. Hydrogen diffuses through the network by successively bonding with nearby silicon and breaking their Si-Si bonds. The diffusing hydrogen carries with it a newly created dangling bond. These intermediate transporting states are densely populated in the network and have lower energies than H at the center of stretched Si-Si bonds.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

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