Efficient algorithms for Hirshfeld-I charges

Journal of Chemical Physics

Volumn 143, Issue 8, 2015, Pages

  Finzel, Kati ^a,c   Martín Pendás, Ángel ^b   Francisco, Evelio ^b  

^a LINKÖPING UNIVERSITY   (Sweden)

^b UNIVERSITY OF OVIEDO   (Spain)

^c MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; ELECTRIC CHARGE; ITERATIVE METHODS;

ATOMIC POPULATION; ATOMIC SHELL; CHARGED SPECIES; REFERENCE DENSITIES;

IODINE;

EID: 84940426592     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4929469     Document Type: Article

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