Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

Computer Physics Communications

Volumn 183, Issue 8, 2012, Pages 1664-1673

  Ohba, Nobuko ^a,b   Ogata, Shuji ^a   Kouno, Takahisa ^a,c   Tamura, Tomoyuki ^a   Kobayashi, Ryo ^a  

^a NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

^b Rd Management Section   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

Density functional theory; Divide and conquer; Electronic structure; Embedding effect; Linear scaling algorithm; Real space implementation

Indexed keywords

ATOMIC FORCE; BUFFER IONS; CLASSICAL EFFECTS; COMMUNICATION TIME; COULOMB POTENTIAL; DIVIDE AND CONQUER; EMBEDDING EFFECT; GRID-BASED; KOHN-SHAM-TYPE EQUATIONS; LINEAR SCALING; LINEAR SCALING ALGORITHM; PARALLEL MACHINE; QUANTUM CORRELATION EFFECTS; REAL-SPACE; TARGET MATERIALS; WEIGHT FUNCTIONS;

DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRONIC STRUCTURE;

ALGORITHMS;

EID: 84860266518     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.03.004     Document Type: Article

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