Ab initio investigation of the electron structure in bis-Cu+ acetylene and vinylidene complexes

1986 ◽  
Vol 31 (1) ◽  
pp. 167-172 ◽  
Author(s):  
N. M. Vitkovskaya ◽  
V. G. Bernshtein ◽  
F. K. Schmidt
Keyword(s):  
Ab Initio ◽  
Electron Structure ◽  
Vinylidene Complexes

Ab initio calculations of the electron structure of the compounds AgGaS2, CdGa2S4, InPS4

2003 ◽  
Vol 64 (8) ◽  
pp. 1251-1255 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
I.Ya. Nikiforov ◽  
J.J. Rehr ◽  
A.L. Ankudinov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Structure

Ab initio simulation of the electron structure and optical spectroscopy of ErRhGe compound

2017 ◽  
Vol 59 (7) ◽  
pp. 1275-1278
Author(s):  
Yu. V. Knyazev ◽  
A. V. Lukoyanov ◽  
Yu. I. Kuz’min ◽  
S. Gupta ◽  
K. G. Suresh
Keyword(s):  
Ab Initio ◽  
Optical Spectroscopy ◽  
Electron Structure ◽  
Ab Initio Simulation

AB initio of electron structure of the pentafluorides of nontransition elements V–VI groups of periodic table

1991 ◽  
Vol 43 (1-2) ◽  
pp. 3489
Author(s):  
L.N. Ignatieva ◽  
A.Y. Beloliptsev ◽  
V.I. Sergienko
Keyword(s):  
Ab Initio ◽  
Periodic Table ◽  
Electron Structure

Electron structure of allene ab initio in the ground and excited states 1A1 and 1Ag

1973 ◽  
Vol 7 (3) ◽  
pp. 241-248
Author(s):  
Yu. A. Kruglyak ◽  
H. Preuss ◽  
R. Janoschek
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electron Structure

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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