Recent News

This release includes support for the latest Quantum Espresso version 6.3, an initial implementation of periodic Gaussian support via PySCF, and a new version of the hybrid or "APW" representation of orbitals. Many minor bugs have been fixed, configuration and documentation improved. It is a recommended update for all users.

Please post on the QMCPACK Google Group or create an issue in the QMCPACK repo.

A citation paper describing the current structure, capabilities and some future plans for the code has been published. J. Kim et al J. Phys.: Condens. Matter 30 195901 (2018), https://doi.org/10.1088/1361-648X/aab9c3. The paper is open access for the first year. The preprint is available at https://arxiv.org/abs/1802.06922.

Download QMCPACK v3.4.0

Download QMCPACK v3.3.0

Notes

This release includes new methods, converter updates, and many optimizations, feature improvements, and bug fixes. It is a recommended update for all users.

Results from nightly and weekly tests are online at https://cdash.qmcpack.org

Notes

This release provides a significant speed increase for many calculations. A C++11 compiler is now required. It is a recommended update.

Phosphorene, a single layer of black phosphorus, is a two dimensional material whose direct semiconducting band-gap, high carrier mobility and sensitivity to strain make it promising for applications. The nature of the binding...

Notes

This is a bugfix release and recommended update.

QMCPACK updates

• Added numerical tolerance to check of jastrow cutoff and Wigner Seitz radius.
• CMake correctly configures when MPI is not present.
• Improved support for test coverage measurements.
• Added unit tests for some estimators.

NEXUS

• IPython compatible exit handling (from Duy Le)

Notes

This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.