Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems

Journal of Computational Chemistry

Volumn 23, Issue 15, 2002, Pages 1430-1444

  Jacquemin, Denis ^a   Champagne, Benoît ^a   André, Jean Marie ^a   Deumens, Erik ^b   Öhrn, Yngve ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

Crystal orbital; Integral calculation; Polymers

Indexed keywords

ALGORITHMS; BAND STRUCTURE; CALCULATIONS; COMPUTER SIMULATION; MACROMOLECULES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

DENSITY MATRIX INTEGRATION; INTEGRAL ALGORITHM; MOLECULAR SYMMETRY;

POLYMERS;

EID: 0037202604     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10146     Document Type: Article

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66. The zone inside which every interaction is computed exactly.
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