scholarly journals All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

2020 ◽  
Vol 152 (4) ◽  
pp. 044105 ◽  
Author(s):  
Chi Liu ◽  
Jan Kloppenburg ◽  
Yi Yao ◽  
Xinguo Ren ◽  
Heiko Appel ◽  
...  
Keyword(s):  
Ab Initio ◽  
Equation Approach

Ab initio MO–CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates

2009 ◽  
Vol 159 (21-22) ◽  
pp. 2194-2197 ◽  
Author(s):  
Ryohei Kishi ◽  
Masayoshi Nakano ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Exciton Dynamics ◽  
Strongly Coupled ◽  
Master Equation Approach ◽  
Ab Initio Mo

A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach

2008 ◽  
Vol 460 (1-3) ◽  
pp. 370-374 ◽  
Author(s):  
Masayoshi Nakano ◽  
Ryohei Kishi ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Master Equation Approach ◽  
Ab Initio Mo

Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach

2009 ◽  
Vol 113 (18) ◽  
pp. 5455-5462 ◽  
Author(s):  
Ryohei Kishi ◽  
Masayoshi Nakano ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Theoretical Study ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Master Equation Approach ◽  
Ab Initio Mo

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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