A grid-based Bader analysis algorithm without lattice bias

Journal of Physics Condensed Matter

Volumn 21, Issue 8, 2009, Pages

  Tang, W ^a   Sanville, E ^b   Henkelman, G ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b LOUGHBOROUGH UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYSIS ALGORITHMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY GRADIENTS; DENSITY MAXIMUM; GRID DIRECTIONS; GRID POINTS; GRID-BASED; GRID-BASED APPROACHES; LINEAR SCALING; NUMBER OF GRIDS; PARTITIONING ALGORITHMS; PLANE WAVES; STEEPEST ASCENTS;

ALGORITHMS; CHARGE DENSITY;

DENSITY FUNCTIONAL THEORY;

EID: 65449183764     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/8/084204     Document Type: Article

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