Electronic temperature in divide-and-conquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence

International Journal of Quantum Chemistry

Volumn 109, Issue 12, 2009, Pages 2706-2713

  Akama, Tomoko ^a   Kobayashi, Masato ^a,b   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

Divide and conquer method; Electronic temperature; Low scaling electronic structure calculation; Self consistent field convergence; Varying fractional occupation number

Indexed keywords

DIVIDE-AND-CONQUER METHOD; ELECTRONIC TEMPERATURE; LOW-SCALING ELECTRONIC STRUCTURE CALCULATION; SELF-CONSISTENT FIELD CONVERGENCE; VARYING FRACTIONAL OCCUPATION NUMBER;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EMPLOYMENT; ORGANIC COMPOUNDS;

CURRENT VOLTAGE CHARACTERISTICS;

EID: 67849130584     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22229     Document Type: Article

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