QMCPACK, framework for Quantum Monte Carlo simulations, implements advanced QMC algorithms.
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Developers can check out a working copy via https:
Non-members may check out a read-only working copy anonymously via http:
Getting started explains how to get the source, build and run QMCPACK.
The code development is led by J. Kim and the main contributors are the past and current members of the electron structure group of Profs. Martin and Ceperley at University of Illinois at Urbana-Champaign. Recently, the developers and users of QMCPACK have formed ab initio network (QMC Glue) to facilitate development of new QMC theories and capabilities and to share QMC data with the broad electronic structure community. QMC Glue is funded by DOE-BES Predictive Theory and Modeling program under the materials Genome initiatives.
We have recently ported most commonly used functionality of QMCPACK to run on GPUs using the NVIDIA CUDA platform. It supports bspline single-particle orbitals using einspline library. LCAO or HEG orbitals cannot use this port.
This site is to discuss topics related to the development of qmcpack and other related projects: design issues, requirements for the developers, subversion update. 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.
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.
Anyone can download QMCPACK and use it for their research. We ask the users to cite our work by including
The development of QMCPACK has been funded by