A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies

Journal of Chemical Physics

Volumn 136, Issue 21, 2012, Pages

  Losilla, S A ^a   Sundholm, D ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL SCHEMES; COULOMB INTERACTION ENERGY; COULOMB POTENTIAL; DENSITY CONTRIBUTION; DIVIDE AND CONQUER; ELECTRON-NUCLEAR INTERACTION; ELECTROSTATIC POTENTIALS; ENERGY DENSITY; FINITE ELEMENT; GRID POINTS; INTERACTION ENERGIES; MOLECULAR ELECTRONS; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR SYSTEMS; NUMERICAL CALCULATION; RADIAL FUNCTIONS; REAL-SPACE; STEP LENGTH;

ATOMS; ELECTRIC FIELDS; FINITE ELEMENT METHOD; THREE DIMENSIONAL;

ELECTRONS;

EID: 84862544661     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4721386     Document Type: Article

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