NWChem

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. (Source: http://www.psc.edu/)


References in zbMATH (referenced in 24 articles , 2 standard articles )

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  1. Bock, Nicolas; Challacombe, Matt; Kalé, Laxmikant V.: Solvers for $\mathcalO(N)$ electronic structure in the strong scaling limit (2016)
  2. Rakhuba, M.V.; Oseledets, I.V.: Grid-based electronic structure calculations: the tensor decomposition approach (2016)
  3. Santamaria, Ruben; de la Paz, Antonio Alvarez; Roskop, Luke; Adamowicz, Ludwik: Statistical contact model for confined molecules (2016)
  4. Braun, Moritz: Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules (2014)
  5. Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei: CPMC-lab: a Matlab package for constrained path Monte Carlo calculations (2014)
  6. Yu, Weikuan; Que, Xinyu; Tipparaju, Vinod; Vetter, Jeffrey S.: Hicoo: hierarchical cooperation for scalable communication in global address space programming models on Cray XT systems (2012) ioport
  7. Rohwedder, Thorsten; Schneider, Reinhold: An analysis for the DIIS acceleration method used in quantum chemistry calculations (2011)
  8. Vömel, Christof; Parlett, Beresford N.: Detecting localization in an invariant subspace (2011)
  9. Horenko, Illia; Schütte, Christof: On metastable conformational analysis of nonequilibrium biomolecular time series (2010)
  10. 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.: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations (2010)
  11. Vömel, Christof: ScaLAPACK’s MRRR algorithm (2010)
  12. Demmel, James W.; Marques, Osni A.; Parlett, Beresford N.; Vömel, Christof: Performance and accuracy of LAPACK’s symmetric tridiagonal eigensolvers (2008)
  13. Bentz, Jonathan L.; Olson, Ryan M.; Gordon, Mark S.; Schmidt, Michael W.; Kendall, Ricky A.: Coupled cluster algorithms for networks of shared memory parallel processors (2007)
  14. Köstler, H.; Schmid, R.; Rüde, U.; Scheit, Ch.: A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics applications (2007) ioport
  15. Begue, Didier; Gohaud, Neil; Brown, Ross; Pouchan, Claude: An single program multiple data strategy for calculation of anharmonic vibrations (2006)
  16. De Matos, Jonathan; Bortolato, Eduardo; Camilo, Alexandre jun.; Martini, João A.; Gonçalves, Ronaldo A.L.; De Souza, Paulo S.L.: Binary SCF: GAMESS improvements for energy evaluation based on SCF methods (2006)
  17. Kendall, Ricky A.; Sosonkina, Masha; Gropp, William D.; Numrich, Robert W.; Sterling, Thomas: Parallel programming models applicable to cluster computing and beyond (2006)
  18. Marques, Osni A.; Riedy, E.Jason; Vömel, Christof: Benefits of IEEE-754 features in modern symmetric tridiagonal eigensolvers (2006)
  19. Palm, Ludger; Brechtefeld, Frank: A user-oriented set of quantum chemical benchmarks (2003)
  20. Dunning, Thom H.jun.; Harrison, Robert J.; Feller, David; Xantheas, Sotiris S.: Promise and challenge of high-performance computing, with examples from molecular modelling (2002)

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