Template:QMC Packages
From QMC
Link to websites containing quantum Monte Carlo codes. If possible give some indication of the status and capability of each code (please be diplomatic.)
- CASINO CASINO is the Cambridge University quantum Monte Carlo code. It is capable of performing VMC and DMC calculations on (1) finite atoms and molecules, (2) crystalline systems periodic in one, two or three dimensions, (3) a variety of model systems such as electron gases, Wigner crystals and various electron-hole phases. The principal authors are Richard Needs, Mike Towler, Neil Drummond, and Pablo Lopez Rios. The code is distributed free of charge. Annual workshop and summer school sponsored by online casinos.
- ZORI Open source code QMC code from Berkeley. Version 1.1 available for download after online registration.
- ALPS The ALPS project (Algorithms and Libraries for Physics Simulations) is an open source effort aiming at providing high-end simulation codes for strongly correlated quantum mechanical systems as well as C++ libraries for simplifying the development of such code. ALPS strives to increase software reuse in the physics community. (the focus is on lattice models)
- CHAMP CHAMP is a quantum Monte Carlo suite of programs for electronic structure calculations on a variety of systems (atoms, molecules, clusters, solids and nanostructures) principally written by Cyrus Umrigar and Claudia Filippi and currently developed in both groups with collaborators and coworkers. If you wish to use this program or obtain the source code, please contact one of the principal authors.
- QMcBeaver QMcBeaver, written in C++ under GPL, can run VMC and DMC calculations using trial functions as produced by GAMESS or Jaguar. It can compile on many architectures (including a GPU), and is especially designed for massively parallel calculations.
- QmcMol QmcMol is a Quantum MonteCarlo Program for Molecular systems. It has been written in such a way as to make any new implementation easy. This mainly works. Anyway, some further improvements have to be done, and, may be, Fortran will no more be used.
- pi is an open-source general purpose path integral quantum Monte Carlo program, with an emphasis on nanoelectronics. Online documentation is hosted at http://pimc.wiki.asu.edu, and the code is also an online application on the Purdue NCN nanoHUB (app-pimc). (Shumway, Arizona State)
- QMCPACK (Quantum Monte Carlo PACKage) is a QMC package developed at UIUC. The package implements various zero temperature QMC algorithms and methods and is released under UIUC Open Source Licenses.
- UPI Path Integral Monte Carlo for Bose and Fermi systems from University of Illinois. (Fortran serial verison). More recent versions are available from the author. Documentation and exercises are available from the QMC school site.
- PIMC++ PIMC++ is a general, parallel, object-oriented code for performing Path Integral Monte Carlo simulations. Newer versions are available by contacting the authors.
- MOLECU Old, but very efficient code to compute energies of atoms and molecules. Includes GFMC routines. (Ceperley, UIUC)
- TAS QMC code for electron gas and helium in 2 and 3D, with twist angle sampling and backflow wavefunctions. Code and documentation at ICTP website. (Ceperley, UIUC)
- QWALK QWalk is a program developed to perform quantum Monte Carlo calculations of electronic structure in molecules, solids and other model systems. It has been written from the ground up in C++ incorporating a modular approach that makes it extremely extensible as a research vehicle. It has also been written specifically with large-scale parallel processing in mind, making it usable on (and portable to) the fastest computers in the world. It is freely distributable under GPL.
