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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; Quantum Espresso; LAPACK; GAMESS; ScaLAPACK; Q-Chem; ONETEP; DFT-FE; Libxc; Python; ELPA; DGDFT; CP2K; PETSc; TTDFT; Quickstep; GPAW; OCTOPUS; CTF
Cited in: 50 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 1216.81179
Valiev, 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 1002.81571
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.
2000
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Cited by 166 Authors

5 Straatsma, Tjerk P.
4 Vömel, Christof
3 Aprà, Edoardo
3 Gavini, Vikram
3 Kendall, Ricky A.
3 Kowalski, Karol
2 Bylaska, Eric J.
2 de Jong, Wibe A.
2 Demmel, James Weldon
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 Asano, Riku
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 Chandre, Cristel
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 Gaarde, Mette B.
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 Kashihara, Ai
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 Lin, Chih-Chuen
1 Liu, Xin
1 Lopata, Kenneth
1 Lourderaj, Upakarasamy
1 Low, Tze Meng
1 Ma, Huanhuan
1 Martini, João Angelo
1 Marzuola, Jeremy Louis
1 Mauger, François
1 McCammon, J. Andrew
1 Minamide, Hiroki
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
...and 66 more Authors
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Cited in 18 Serials

14 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 Communications in Nonlinear Science and Numerical Simulation
1 Lobachevskii Journal of Mathematics
1 Computational Methods in Applied Mathematics
1 Multiscale Modeling & Simulation
1 Acta Numerica
1 JSIAM Letters
1 Chapman & Hall/CRC Computational Science Series
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Cited in 22 Fields

26 Numerical analysis (65-XX)
16 Quantum theory (81-XX)
10 Statistical mechanics, structure of matter (82-XX)
9 Biology and other natural sciences (92-XX)
8 Computer science (68-XX)
6 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)
1 General and overarching topics; collections (00-XX)
1 Combinatorics (05-XX)
1 Ordinary differential equations (34-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 Optics, electromagnetic theory (78-XX)
1 Operations research, mathematical programming (90-XX)
1 Information and communication theory, circuits (94-XX)

Citations by Year