Recent News

Notes

This major release includes an important change in the default driver behavior, significantly expanded GPU support including fully GPU accelerated LCAO/Gaussian-basis set wavefunction support for both molecular and solid-state systems, improved GPU configuration options, a new fast spin-orbit implementation based on exact spin integration, a stochastic reconfiguration-based wavefunction optimizer for large parameter sets, self-he

Accurate positron affinities from quantum Monte Carlo.

QMC applied to the f-element bearing TbMn6Sn6

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

QMC is applied to TiS2 bilayers.

See the files and recordings .

Original details and registration: https://events.cels.anl.gov/event/433/overview

Notes

This minor release is recommended for all users and includes a couple of build fixes and a NEXUS improvement.

Notes

This is a recommended release for all users. Thanks to everyone who contributed directly, reported an issue, or suggested an improvement. There are many quality of life improvements, bug fixes throughout the application, and updates to the associated testing. As previously announced, the legacy CUDA support (QMC_CUDA=1) is removed in this version.

Download QMCPACK v3.16.0

Notes

This release contains important bug fixes as well as feature improvements. It is a recommended release for all users. Thanks to everyone who reported an issue or suggested an improvement. See GitHub for the full list of merged pull requests and closed issues.

Download QMCPACK v3.15.0

Notes

This is a recommended release for all users. There are many quality of life improvements, bugfixes throughout the application, and updates to the associated testing. Thanks to everyone who reported an issue or suggested an improvement.