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QMCPACK, framework for Quantum Monte Carlo simulations, implements advanced QMC algorithms.

Download using svn

Developers can check out a working copy via https:

svn co https://qmcpack.googlecode.com/svn/trunk/ qmcpack --username

Non-members may check out a read-only working copy anonymously via http:

svn co http://qmcpack.googlecode.com/svn/trunk/ qmcpack

Getting started explains how to get the source, build and run QMCPACK.

Tutorials : collection of tutorials and sample simulations
Submit questions, bugs and other issues at http://groups.google.com/group/qmcpack
Helps on HPC systems : DOE centers and NSF Teragrid sites
Code documentation generated by doxygen
A pdf version of the users' guide is available here
Frequently asked questions

Related sites

URL	What for
http://qmcpack.cmscc.org	Public wiki, documentation, help
http://code.google.com/p/qmcpack/	Code repository
http://groups.google.com/group/qmcpack	User forum (mailing list)
http://code.google.com/p/qmctools/	Collection of tools for QMC, including quantum espresso fork
http://qmctools.googlecode.com/svn/dft/espresso-4.2	QE 4.2 fork, PP/pw2qmcpack.f90
http://qmctools.googlecode.com/svn/trunk/wfconvert	wfconvert/ppconvert fork, include common library

About QMCPACK

The code development is led by J. Kim and the main contributors are the members of the electron structure group of Profs. Martin and Ceperley at University of Illinois at Urbana-Champaign.

Active developers: J. Kim, K. Esler, J. McMinis, M. Morales, B. Clark, J. Gergely, C. Yang
Past contributors: S. Chiesa, K. Delaney, J. Vincent

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.

To add content to this site

The owners and collaborators can sign in (at the bottom) with your gmail account and edit the site. For any significant updates of the code, add news items for the developers.

If interested in contributing this wiki, please contact J. Kim (e-mail to jeongnim.kim_at_gmail_com).

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 schemas 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.

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.

This site is to discuss topics related to the development of qmcpack and other related projects: design issues, requirements for the developers, subversion update.

Subpages (4): About QMC HPC for QMC QMC Basics ToDoList