Accurate and efficient algorithm for Bader charge integration

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Yu, Min ^a   Trinkle, Dallas R ^a  

^a University of Illinois at Urbana Champaign   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASINS OF ATTRACTION; COMPUTATIONAL EFFORT; COMPUTATIONALLY EFFICIENT; EFFICIENT ALGORITHM; ELECTRON CHARGE DENSITY; FIXED POINTS; GRID POINTS; GRID-BASED ALGORITHMS; NON-UNIFORM GRIDS; QUADRATIC CONVERGENCE; SMOOTH FUNCTIONS;

ALGORITHMS; CONVERGENCE OF NUMERICAL METHODS;

COMPUTATIONAL EFFICIENCY;

EID: 79951777316     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3553716     Document Type: Article

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