Ab Initio Integrated Multi-Center Molecular Orbitals Method for Large Cluster Systems:  Total Energy and Normal Vibration

2005 ◽  
Vol 109 (37) ◽  
pp. 8424-8429 ◽  
Author(s):  
Shogo Sakai ◽  
Shoji Morita
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Normal Vibration ◽  
Molecular Orbitals ◽  
Large Cluster ◽  
Cluster Systems

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

Ab Initio SCF Procedure with Localized Molecular Orbitals of Fragments

1975 ◽  
Vol 30 (11) ◽  
pp. 1499
Author(s):  
J. Koller ◽  
A. Ažman
Keyword(s):  
Ab Initio ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Localized Orbitals ◽  
Localized Molecular Orbitals ◽  
Molecular Systems

An ab initio procedure is described with a basis set of localized orbitals of the fragments. The method was tested on three molecular systems. The results are in agreement with the results of LCAO calculations

Electronic Energy and Short-Range Order in Binary Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
Mark O. Robbins ◽  
L.M. Falicov
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Model Calculation ◽  
Entire Range ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Electronic Energy ◽  
Range Order

ABSTRACTAn electronic theory for the total energy of binary alloys is presented. It treats the entire range of concentration and short-range order. The method in not ab initio, but requires only information about the pure elemental constituents of the alloy. Results for two very different metal series, monovalent metals and 4-d transition metals, are calculated and compared to experiment and other models. The model calculation allows us to examine the physical basis for experimental trends.

scholarly journals Ab Initio NCSM/RGM for Three-Body Cluster Systems and Application to 4He+n+n

2014 ◽  
Vol 55 (8-10) ◽  
pp. 927-930 ◽  
Author(s):  
C. Romero-Redondo ◽  
P. Navrátil ◽  
S. Quaglioni ◽  
G. Hupin
Keyword(s):  
Ab Initio ◽  
Cluster Systems ◽  
Three Body

Structure of Dislocation Cores in GaAs

2003 ◽  
Vol 779 ◽  
Author(s):  
S. P. Beckman ◽  
D. C. Chrzan
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Partial Dislocation ◽  
Atomic Scale ◽  
The Core ◽  
Partial Dislocations ◽  
Double Period ◽  
Single Period ◽  
Scale Structures

AbstractThe atomic scale structures of the partial dislocation cores in GaAs are explored using ab initio electronic structure total energy techniques. The structure of the 30° partial dislocations are expected to be period doubled along the core. The structure of the 90° partial dislocations remains more uncertain, and here, an effort is made to predict which of two proposed reconstruction, double period or single period, is more stable. The relative energies of the two core structures are found to be equal, within the accuracy of the present calculations. It is suggested that at temperature, both core reconstructions will be present.

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