Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ

Chemical Physics Letters

Volumn 422, Issue 4-6, 2006, Pages 345-349

  Haynes, P D ^a   Skylaris, C K ^b   Mostofi, A A ^a,c   Payne, M C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; LINEAR SYSTEMS; MOLECULAR DYNAMICS; OPTIMIZATION;

BASIS SET SUPERPOSITION ERROR (BSSE); DENSITY-FUNCTIONAL CALCULATIONS; KOHN-SHAM ORBITALS; LINEAR-SCALING METHODS;

PROBABILITY DENSITY FUNCTION;

EID: 33646145515     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.02.086     Document Type: Article

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