Pseudopotentials for high-throughput DFT calculations
- Author
- GARRITY, Kevin F1 ; BENNETT, Joseph W1 ; RABE, Karin M1 ; VANDERBILT, David1
[1] Department of Physics & Astronomy, Rutgers University, Piscataway, NJ 08854-8019, United States - Source
Computational materials science. 2014, Vol 81, pp 446-452, 7 p ; ref : 45 ref
- ISSN
- 0927-0256
- Scientific domain
- Condensed state physics
- Publisher
- Elsevier, Amsterdam
- Publication country
- Netherlands
- Document type
- Article
- Language
- English
- Author keyword
- Density functional theory High-throughput Pseudopotentials
- Keyword (fr)
- Liaison covalente Liaison ionique Liaison métallique Méthode fonctionnelle densité Paramètre cristallin Pseudopotentiel Puits potentiel
- Keyword (en)
- Covalent bonds Ionic bonds Metallic bonds Density functional method Lattice parameters Pseudopotential Potential well
- Keyword (es)
- Pozo potencial
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A20 Electron density of states and band structure of crystalline solids
- Discipline
- Physics of condensed state : electronic structure, electrical, magnetic and optical properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 28049882
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/j.commatsci.2013.08.053 
https://dx.doi.org/10.1016/j.commatsci.2013.08.053
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