NWChem for materials science

Computational Materials Science

Volumn 28, Issue 2, 2003, Pages 209-221

  Aprà, Edoardo ^a   Bylaska, Eric J ^a   Dean, David J ^b   Fortunelli, Alessandro ^c   Gao, Fei ^a   Krstić, Predrag S ^b   Wells, Jack C ^d   Windus, Theresa L ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c CNR   (Italy)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Cluster; Defects; DFT; Electronic structure; Molecular electronics; Parallel computing

Indexed keywords

ALGORITHMS; COMPUTER SOFTWARE; DEFECTS; ELECTRONIC STRUCTURE; PARALLEL PROCESSING SYSTEMS;

MOLECULAR ELECTRONICS;

MATERIALS SCIENCE;

EID: 0141904627     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(03)00108-3     Document Type: Conference Paper

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