mirror of https://github.com/QMCPACK/qmcpack.git
57 lines
2.8 KiB
Plaintext
57 lines
2.8 KiB
Plaintext
/*! \mainpage Overview
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QMCPACK, an open-source QMC simulation code written in C++, implements advanced
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continuum QMC algorithms for large-scale parallel computers. Its main
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applications are electronic structure calculatinos of molecular, quasi-2D and
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solid-state systems. Designed with the modularity afforded by object-oriented
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architecture, it makes extensive use of template metaprogramming to achieve
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high computational efficiency through inlined specializations. It utilizes a
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hybrid (OpenMP,CUDA)/MPI approach to parallelization to take advantage of the growing
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number of cores per SMP node or GPUs. Finally, it utilizes standard file formats for
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input and output in XML and HDF5 to facilitate data exchange.
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\section qmcpack_about About Development
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Main contributing authors are Jeongnim Kim and the past and current members of
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the electronic structure group of Profs. Ceperley and Martin at University of
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Illinois. To cite QMCPACK, use these references:
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- J. Kim, K. P. Esler, J. McMinis, M. A. Morales, B. K. Clark, L. Shulenburger,
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and D. M. Ceperley, “Hybrid algorithms in quantum monte carlo,” Journal of
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Physics: Conference Series, vol. 402, no. 1, p. 012008, 2012.
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- K. P. Esler, J. Kim, L. Shulenburger, and D. M. Ceperley, “Fully accelerating
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quantum monte carlo simulations of real materials on gpu clusters,” Computing
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in Science and Engineering, vol. 14, p. 40, 2012.
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- QMCPACK, http://www.qmcpack.org/
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\subpage qmc_bib : bibtex
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Different parts of the code are written by different people, whose names are
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usually signed at the top of each file. If you are interested in participating
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in QMCPACK development, contact the developers via the qmcpack google groups site. QMCPACK
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is available under University of Illinois/NCSA Open Source License (OSI
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approved) http://www.opensource.org/licenses/UoI-NCSA.php.
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\section funding Acknowledgements
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We welcome anyone who is interested in QMC development and in using QMCPACK to
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their research. Contact any of the owners of this project.
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The development of QMCPACK has been funded by
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- Ab initio network (A.K.A. QMC glue) supported through the Predictive Theory and Modeling for
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Materials and Chemical Science program by the Basic Energy Science, the U.S.
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Department of Energy (DOE).
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- QMC Endstation, supported by Accelerating Delivery of Petascale Computing
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Environment At the DOE Leadership Computing Facility at ORNL, DOE.
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- PetaApps, supported by the U. S. National Science Foundation
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- Materials Computational Center, supported by the U.S. National Science Foundation
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We also acknowledge the OLCF and ALCF for help and support in accessing their
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resources, as part of a DOE INCITE, ALCC and Director's Discretionary
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allocation grants supported by US Department of Energy and NCSA, TACC and NICS
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for providing resources as a part of NSF TeraGrid/XSEDE allocation grants.
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\subpage devhistory
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*/
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