QMCPACK: This C++ QMC code was developed at University of Illinois and is designed for high-performance computers. It implements advanced QMC algorithms and is parallelized with both MPI and OpenMP. Generic programming enabled by templates in C++ is extensively utilized to achieve high efficiency on HPC systems.

Documents and helps at http://qmcpack.cmscc.org/

• Getting started, build
• How to use QMCPACK
• Doxygen code document
• Frequently Asked Questions
• updates, discussions and more

Submit bugs and other issues at http://groups.google.com/group/qmcpack

To download the code: checkout

The development of QMCPACK is funded by the U.S. National Science Foundation and Department of Energy.

License

The software is released under UIUC/NCSA open-source license

More on UIUC/NCSA Open Source License (OSI approved) and wikipedia.

GPU version

We have recently ported a substantial portion of the functionality of QMCPACK to run on GPUs using the NVIDIA CUDA platform. Please see GPU and contact esler@uiuc.edu if you are interested in using or developing this version.

How to contribute to QMCPACK

Development

You can get involved with the development by contacting any of the owners of this project. Substantial experience in C++ and parallel programming (MPI/OpenMP) and knowledge in the electronic structure and quantum Monte Carlo methods are required.

In many cases, QMC simulations start with the electronic structure calculations using DFT, HF and other many-body methods. A few tools have been developed but any tools that can make QMCPACK useful and usable are always welcome. The input/output uses XML and HDF5 and we will provide the schema to assist the developers of other electronic structure codes and tools.

Applications

Anyone can download QMCPACK and use it for their research. We ask the users to cite our work by including

QMCPACK, http://qmcpack.cmscc.org/

until technical papers on QMCPACK are published.

Documentation

Use issues for troubleshooting and the wiki to add tutorials, sample data etc.

Acknowledgements

The development of QMCPACK is funded by

• Materials Computational Center, supported by the U.S. National Science Foundation (NSF)
• QMC Endstation, supported by the U.S. Department of Energy (DOE)
• PetaApps, supported by the U. S. National Science Foundation

We also acknowledge the NCCS for help and support in accessing their resources, as part of a DOE INCITE allocation grant supported by US Department of Energy and NCSA, TACC and NICS for providing resources as a part of NSF TeraGrid allocation grant.