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QWalk: A quantum Monte Carlo program for electronic structure

Published: 01 May 2009 Publication History

Abstract

We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org.

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  • (2018)Container solutions for HPC SystemsProceedings of the Practice and Experience on Advanced Research Computing: Seamless Creativity10.1145/3219104.3219145(1-8)Online publication date: 22-Jul-2018
  • (2018)Characterization of MPI usage on a production supercomputerProceedings of the International Conference for High Performance Computing, Networking, Storage, and Analysis10.1109/SC.2018.00033(1-15)Online publication date: 11-Nov-2018
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Academic Press Professional, Inc.

United States

Publication History

Published: 01 May 2009

Author Tags

  1. Monte Carlo
  2. Quantum mechanics
  3. Stochastic methods

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View all
  • (2018)Characterization of MPI usage on a production supercomputerProceedings of the International Conference for High Performance Computing, Networking, Storage, and Analysis10.5555/3291656.3291696(1-15)Online publication date: 11-Nov-2018
  • (2018)Container solutions for HPC SystemsProceedings of the Practice and Experience on Advanced Research Computing: Seamless Creativity10.1145/3219104.3219145(1-8)Online publication date: 22-Jul-2018
  • (2018)Characterization of MPI usage on a production supercomputerProceedings of the International Conference for High Performance Computing, Networking, Storage, and Analysis10.1109/SC.2018.00033(1-15)Online publication date: 11-Nov-2018
  • (2016)Global-view coefficientsConcurrency and Computation: Practice & Experience10.1002/cpe.374828:13(3655-3671)Online publication date: 10-Sep-2016
  • (2013)MPI + MPIComputing10.1007/s00607-013-0324-295:12(1121-1136)Online publication date: 1-Dec-2013

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