Systematic pseudopotentials from reference eigenvalue sets for DFT calculations

Computational Materials Science

Volumn 98, Issue , 2015, Pages 372-389

  Rivero, Pablo ^a   García Suárez, Víctor Manuel ^b   Pereñiguez, David ^a   Utt, Kainen ^a   Yang, Yurong ^a   Bellaiche, Laurent ^a   Park, Kyungwha ^c   Ferrer, Jaime ^b   Barraza Lopez, Salvador ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b UNIVERSITY OF OVIEDO   (Spain)

^c VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

A. Pseudopotentials; B. Density functional theory; C. SIESTA

Indexed keywords

BENCHMARKING; CHEMICAL ELEMENTS; COMPUTATION THEORY; DISPERSIONS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC PROPERTIES; GERMANIUM; PALLADIUM; TIME VARYING SYSTEMS; TIN;

BENCHMARKING PROCESS; C. SIESTA; COMPUTATIONAL EFFORT; ELECTRONIC DISPERSIONS; EXCHANGE-CORRELATION POTENTIAL; METALLIC BEHAVIORS; PSEUDOPOTENTIALS; STRUCTURAL AND ELECTRONIC PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84919799213     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.11.026     Document Type: Article

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