Quantum wavepacket ab initio molecular dynamics: Generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure

2010 ◽  
Vol 133 (18) ◽  
pp. 184105 ◽  
Author(s):  
Xiaohu Li ◽  
Srinivasan S. Iyengar
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Diabatic States ◽  
Quantum Wavepacket

A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

2009 ◽  
Vol 180 (3) ◽  
pp. 418-426 ◽  
Author(s):  
J. Brandon Keith ◽  
Jacob R. Fennick ◽  
Chad E. Junkermeier ◽  
Daniel R. Nelson ◽  
James P. Lewis
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
E. Tarnow ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos ◽  
M. C. Payne
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Local Density ◽  
Ab Initio Molecular Dynamics ◽  
Local Density Of States ◽  
High Angle ◽  
Surface Information ◽  
Atomic And Electronic Structure ◽  
Translation State

AbstractUsing an ab-initio molecular dynamics approach based on the Car-Parrinello method, the detailed atomic and electronic structure of a high-angle grain boundary in germanium is determined by investigating its energy-translation surface. Information concerning the coordination of the lowest energy configuration, its translation state, volume change, structure factor and local density of states is obtained.

Electronic Structure and Dynamics of Defect in a-Si:H by Ab-Initio Molecular Dynamics

1993 ◽  
Vol 297 ◽  
Author(s):  
N. Orita ◽  
T. Sasaki ◽  
H. Katayama–Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Hydrogenated Amorphous Silicon ◽  
Ab Initio Molecular Dynamics ◽  
Dangling Bond ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous

Electronic structure and dynamics of defects in hydrogenated amorphous silicon (a-Si:H) are investigated based upon ab–initio molecular–dynamics simulations. It is shown that (i) the hydrogen–passivated dangling bond (Si-H), (ii) the positively-ionized three–centered bond (Si– H+–Si), (iii) the negatively–ionized three–coordinated dangling bond (D−) and (iv) the five- coordinated floating bond (F5) are the intrinsic defects in a–Si:H. Based upon the calculated result, we discuss the role of hydrogen and the origin of the photo–induced defect in a-Si:H.

Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study

JETP Letters ◽  
2011 ◽  
Vol 93 (3) ◽  
pp. 129-132 ◽  
Author(s):  
E. M. Smelova ◽  
K. M. Tsysar’ ◽  
D. I. Bazhanov ◽  
A. M. Saletsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Co Nanowires ◽  
Atomic And Electronic Structure
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