A method of orbital analysis for large-scale first-principles simulations

Journal of Chemical Physics

Volumn 140, Issue 24, 2014, Pages

  Ohwaki, Tsukuru ^a   Otani, Minoru ^b   Ozaki, Taisuke ^c  

^a NISSAN MOTOR CO   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CALCULATIONS; CHEMICAL ANALYSIS; COMPUTATION THEORY; ELECTROLYTES; ELECTRONIC STRUCTURE; IMAGE SEGMENTATION; LARGE SCALE SYSTEMS; MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS;

COMPUTATIONAL COSTS; EXACT DIAGONALIZATION; FIRST PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; KOHN-SHAM ORBITALS; LIQUID ELECTROLYTES; NATURAL BOND ORBITAL; PROPYLENE CARBONATE;

DENSITY FUNCTIONAL THEORY;

EID: 84903697157     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4884119     Document Type: Article

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