A fast and accurate algorithm for QTAIM integration in solids

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 291-305

  Otero De La Roza, A ^a   Luaña, Víctor ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

atomic properties in solids; atoms in molecules; integration grid; octree; QTAIM

Indexed keywords

ATOMIC BASINS; ATOMIC PROPERTIES; ATOMIC PROPERTIES IN SOLIDS; ATOMS IN MOLECULES; INTEGRATION TECHNIQUES; OCTREE; PATH TRACING; POOR PERFORMANCE; QTAIM; QUANTUM THEORY OF ATOMS IN MOLECULES; RECURSIVE SUBDIVISION; SOLID-STATE DENSITY; WIGNER-SEITZ CELL;

ALGORITHMS; MOLECULES; QUANTUM THEORY;

ATOMS;

EID: 78650137306     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21620     Document Type: Article

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