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 |
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