Visualization of electron spin density of TbMn6Sn6

Electron correlations in the putative Chern magnet TbMn6Sn6

QMC applied to the f-element bearing TbMn6Sn6

Binding energy discrepancies for TeH and TeO

ccECPs for heavy elements

New highly-accurate potentials for QMC and other many-body methods including spin-orbit. 

TiS2 bilayer electron density visualisation

Perspectives on van der Waals functionals from QMC

QMC is applied to TiS2 bilayers.

Artist's rendition of red emission from an Mn4+ impurity via recombination

Correlated Defects via QMC: Mn doped phosphors

Quantum Monte Carlo is applied to phosphors for the first time. 

Graphic showing first page of QMCPACK citation paper

QMCPACK Citation Papers

Two citation papers describing the capabilities and  future plans for the code have been published.

Downloads

Latest release - v3.17.1 released on 25 August 2023

See the complete list of releases and current CHANGELOG for more details. The latest development source code is available on GitHub.

Documentation

Please see the online QMCPACK manual and online Nexus workflows user guide.

Pseudopotentials

Effective core potentials (pseudopotentials) in formats suitable for QMCPACK and many quantum chemical and electronic structure codes are available at https://pseudopotentiallibrary.org

Citing QMCPACK

To cite QMCPACK, please use J. Kim et al J. Phys.: Condens. Matter 30 195901 (2018) and P. Kent et al. J.Chem. Phys. 152 174105 (2020). Both of these papers are open access.

Funding

Primary support for QMCPACK is via the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials, and also the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.