NWChem swMATH ID: 6127 Software Authors: Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T.P.; Windus, Theresa L.; Wong, Adrian T. Description: NWChem computes the properties of molecular and periodic systems using quantum mechanical descriptions of the electronic wavefunction or density. NWChem also performs classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Developed at Pacific Northwest National Laboratory, NWChem has been designed to provide maximum efficiency on large parallel computing resources. Homepage: http://www.cpc.cs.qub.ac.uk/summaries/AEGI_v1_0.html Operating Systems: Installed on blacklight Related Software: GAUSSIAN; ABINIT; LAPACK; GAMESS; Quantum Espresso; ScaLAPACK; Python; ONETEP; CP2K; lobpcg.m; Libxc; CheFSI; Matlab; BLIS; BLAS; Q-Chem; P3DFFT; MPI; TensorToolbox; Qbox Cited in: 47 Documents Standard Articles 2 Publications describing the Software, including 2 Publications in zbMATH Year NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations. Zbl 1216.81179Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A. 2010 High performance computational chemistry: An overview of NWChem a distributed parallel application. Zbl 1002.81571Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T. P.; Windus, Theresa L.; Wong, Adrian T. 2000 all top 5 Cited by 157 Authors 5 Straatsma, Tjerk P. 4 Vömel, Christof 3 Aprà, Edoardo 3 Kendall, Ricky A. 3 Kowalski, Karol 2 Bylaska, Eric J. 2 de Jong, Wibe A. 2 Demmel, James Weldon 2 Gavini, Vikram 2 Harrison, Robert J. 2 Hu, Guanghui 2 Lin, Lin 2 Lu, Jianfeng 2 Marques, Osni A. 2 Nieplocha, Jarek 2 Parlett, Beresford Neill 2 Valiev, Marat 2 Windus, Theresa L. 1 Adamowicz, Ludwik 1 Amin, Kaizar A. 1 Antypas, Katerina B. 1 Begue, Didier 1 Bentz, Jonathan L. 1 Bernholdt, David E. 1 Bientinesi, Paolo 1 Bittner, Sandra 1 Blum, Volker 1 Bock, Nicolas 1 Bodroški, Žarko 1 Bortolato, Eduardo 1 Braun, Moritz 1 Brechtefeld, Frank 1 Brown, Ross 1 Bylaska, Eric L. 1 Camilo, Alexandre jun. 1 Challacombe, Matt 1 Chen, Sheng 1 Chuev, Gennady N. 1 Daily, Jeff 1 Das, Sambit 1 de la Paz, Antonio Alvarez 1 De Matos, Jonathan 1 De Souza, Paulo S. L. 1 Ding, Zijing 1 Dunning, Thom H. jun. 1 Dupuis, Michel 1 Fann, George I. 1 Fedotova, Marina V. 1 Feller, David 1 Franchetti, Franz 1 Gao, Bin 1 Gohaud, Neil 1 Gonçalves, Ronaldo A. L. 1 Gordon, Mark S. 1 Gropp, William D. 1 Gyevi-Nagy, László 1 Hammond, Jeff R. 1 Hewson, John C. 1 Hirata, So 1 Holst, Michael J. 1 Horenko, Illia 1 Hu, Houdong 1 Hu, Wei 1 Huhn, William P. 1 Jacquelin, Mathias 1 Jiao, Shizhe 1 Ju, Jialin 1 Kalé, Laxmikant V. 1 Khokhriakov, N. V. 1 Klemm, Michael 1 Krasny, Robert 1 Krishnamoorthy, Sriram 1 Krishnan, Sriram C. 1 Krull, B. T. 1 Kuang, Yang 1 Lange, Bjorn O. 1 Li, Jielan 1 Li, Yingzhou 1 Liu, Xin 1 Lourderaj, Upakarasamy 1 Low, Tze Meng 1 Ma, Huanhuan 1 Martini, João Angelo 1 Marzuola, Jeremy Louis 1 McCammon, J. Andrew 1 Minion, Michael L. 1 Minkoff, Mike 1 Morton, Melita L. 1 Motamarri, Phani 1 Najm, Habib N. 1 Nichols, Jeffrey A. 1 Nijsure, Sandeep 1 Numrich, Robert W. 1 Olson, Ryan M. 1 Oseledets, Ivan Valer’evich 1 Palm, Ludger 1 Palmer, Bruce J. 1 Panyala, Ajay 1 Paranjothy, Manikandan 1 Parikh, Devangi N. ...and 57 more Authors all top 5 Cited in 16 Serials 13 Computer Physics Communications 7 SIAM Journal on Scientific Computing 5 Journal of Computational Physics 3 ACM Transactions on Mathematical Software 3 Journal of Mathematical Chemistry 2 Journal of Computational and Applied Mathematics 1 Computer Methods in Applied Mechanics and Engineering 1 Journal of Statistical Physics 1 Journal of Nonlinear Science 1 Philosophical Transactions of the Royal Society of London. Series A. Mathematical, Physical and Engineering Sciences 1 Regular and Chaotic Dynamics 1 Lobachevskii Journal of Mathematics 1 Computational Methods in Applied Mathematics 1 Multiscale Modeling & Simulation 1 Acta Numerica 1 Chapman & Hall/CRC Computational Science Series all top 5 Cited in 20 Fields 25 Numerical analysis (65-XX) 16 Quantum theory (81-XX) 8 Statistical mechanics, structure of matter (82-XX) 8 Biology and other natural sciences (92-XX) 7 Computer science (68-XX) 5 Linear and multilinear algebra; matrix theory (15-XX) 5 Partial differential equations (35-XX) 2 Dynamical systems and ergodic theory (37-XX) 2 Statistics (62-XX) 2 Mechanics of deformable solids (74-XX) 2 Optics, electromagnetic theory (78-XX) 1 General and overarching topics; collections (00-XX) 1 Harmonic analysis on Euclidean spaces (42-XX) 1 Integral transforms, operational calculus (44-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Probability theory and stochastic processes (60-XX) 1 Mechanics of particles and systems (70-XX) 1 Fluid mechanics (76-XX) 1 Operations research, mathematical programming (90-XX) 1 Information and communication theory, circuits (94-XX) Citations by Year