The importance of electronic exchange-correlation in non-self-consistent frozen density approximation
- Author
- ZHAO, Mingwen1 ; XIA, Yueyuan1 ; MA, Yuchen2 ; YING, Minju2 ; LIU, Xiangdong1 ; LIU, Pijun1 ; MEI, Liangmo1
[1] Department of Physics, Schandong University, Jinan 250100, China
[2] Department of Optoelectronices, Shandong University, Jinan 250100, China - Source
Chemical physics letters. 2002, Vol 360, Num 5-6, pp 436-442 ; ref : 24 ref
- CODEN
- CHPLBC
- ISSN
- 0009-2614
- Scientific domain
- General chemistry, physical chemistry; Atomic molecular physics; Condensed state physics
- Publisher
- Elsevier Science, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Keyword (fr)
- Approximation densité spin locale Azote molécule Béryllium Composé minéral Corrélation électronique Dimère Eau Energie liaison Etude théorique Fluor composé organique Interaction échange Liaison covalente Liaison ionique Longueur liaison Molécule diatomique Molécule triatomique Sodium chlorure Système 2 atomes Système 2 molécules Théorie non locale (H2O)2 Be2 Cl Na H O Méthane(difluoro) N2 NaCl
- Keyword (en)
- Local spin density approximation Nitrogen molecules Beryllium Inorganic compounds Electron correlations Dimers Water Binding energy Theoretical study Organic fluorine compounds Exchange interactions Covalent bonds Ionic bonds Bond lengths Diatomic molecules Triatomic molecule Sodium chlorides Two atom system Two molecule system Non local theory
- Keyword (es)
- Aproximación densidad espin local Molécula triatómica Sistema 2 átomos Sistema 2 moléculas Teoría no local
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15E Density-functional theory
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 13794305
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/S0009-2614(02)00876-X 
https://dx.doi.org/10.1016/S0009-2614(02)00876-X
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