NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev; Eric J. Bylaska; Niranjan Govind; Karol Kowalski; Tjerk P. Straatsma; Hubertus J. J. van Dam; Dianxue Wang; Jarek Nieplocha; Edoardo Aprà; Theresa L. Windus; Wibe A. de Jong

doi:10.1016/j.cpc.2010.04.018

Keywords

Computer scienceFortranScalabilityComputational sciencePython (programming language)WorkstationByteIdentifierSource codeParallel computingSupercomputerPortingSoftwareXeon PhiModular designProgramming languageOperating system

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Publication Info

Year: 2010
Type: article
Volume: 181
Issue: 9
Pages: 1477-1489
Citations: 5595
Access: Closed

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APA Style

                            
                                
                                    Marat Valiev, 
                                
                                    Eric J. Bylaska, 
                                
                                    Niranjan Govind
                                
                                et al.
                            
                            (2010). 
                            NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. 
                            Computer Physics Communications
                            , 181
                            (9)
                            , 1477-1489.
                            https://doi.org/10.1016/j.cpc.2010.04.018
                        

Identifiers

DOI: 10.1016/j.cpc.2010.04.018