QMCPACK

Open-source many-body ab initio Quantum Monte Carlo code for the electronic structure of atoms, molecules, and solids. High-performance, full GPU support.

[QMCPACK @qmcpack]

QMCPACK v3.17.1 is out! This minor release improves HDF5 detection. Thanks for the problem reports. THe release is recommended for all. See https://t.co/ZOL7JBcUsT

[QMCPACK @qmcpack]

QMCPACK v3.17.0 is released! It has been a long 6 months since v3.16.0 - the new version has a lot of quality of life and ease of use updates, plus new features and faster builds. See https://t.co/ZOL7JBcUsT for the changelog and all the details. Thanks to all who contributed!

[Oak Ridge Lab @ORNL]

The #exascale computing era is here! Join ORNL, @argonne_lcf & @Livermore_Lab on #TwitterSpaces this Thursday to discuss @ENERGY's current & upcoming exascale capabilities, and the impact these powerful machines will have on future scientific discoveries. https://t.co/4Rz8xNzV2A

[DOE Office of Science @doescience]

Advanced materials are key to many types of technology, including clean energy. Hear Paul Kent @ORNL discuss how exascale supercomputers will improve simulations of these materials and enable us to find new ones. #ExascaleDay

[DOE Office of Science @doescience]

How will exascale computers support research into batteries for plug-in electric vehicles? Hear from Anouar Benali @Argonne about what makes him excited about the exascale era. #ExascaleDay

[QMCPACK @qmcpack]

QMCPACK v3.15.0 is released! Lots of improvements including to GPU support. High performance research-grade calculations can now be performed on NVIDIA GPUs for several wavefunction types. Optimizations for AMD and Intel accelerated systems are ongoing. https://t.co/Ayjr9DY407

[TREX-EU @trex_eu]

A notable scientist, Professor @Sissaschool, founder & leading developer of #TurboRVB codes.

#RIP Sandro Sorella (1960-2022)
You’ve inspired generations, & we thank you for all your contributions to the state-of-the-art advancements in #QuantumMonteCarlo
https://t.co/hDxWH54Ycq

[QMCPACK @qmcpack]

QMCPACK's current readiness for Exascale and role in the Exascale Computing Project: Podcast and transcript at https://t.co/e2qytKHHb9 @exascaleproject @OLCFGOV @argonne_lcf

[QMCPACK @qmcpack]

QMCPACK v3.14.0 is just out with lots of updates improving the performance on GPUs. https://t.co/CMWHFvsO76

[P. Ganesh (Iyer) @merry_defect]

Excited to share our Letter in @PhysRevResearch where we use accurate many-body Quantum Monte Carlo (QMC) approaches to comprehensively understand metal-insulator transitions in complex perovskite oxides @ORNL_PhysSci #neuromorphic #computing #condensedmatter #materials

[QMCPACK @qmcpack]

QMCPACK v3.13.0 is out! Among many updates includes support for Quantum ESPRESSO 7.0 and for the first time support of the GPAW code. Thanks to everyone who contributed. @QuantumESPRESSO https://t.co/zmO2kidn6U

[QMCPACK @qmcpack]

QMCPACK v3.12.0 is out! Includes support for the DIRAC relativistic quantum chemistry and the RMG DFT codes, plus hundreds of smaller fixes and improvements based on user feedback. Thanks to everyone who contributed. https://t.co/wkvaIZdeCB

[HPCwire @HPCwire]

Quantum Monte Carlo at #Exascale Could Be Key to Finding New Semiconductor Materials
https://t.co/bOz2WUGp10 #HPC #mooreslaw

[QMCPACK @qmcpack]

QMCPACK v3.11.0 is out! Lots of updates including support for the latest Quantum ESPRESSO, space warp for forces, and many bug fixes and quality of life improvements based on user input. https://t.co/KXbvNOCXpf

[QMCPACK @qmcpack]

Latest improvements to QMCPACK described in an Editor's Pick article in J. Chem. Phys, including major updates to the auxiliary field QMC (AFQMC) implementation, accurate effective core potentials, and new methods for band gap calculations in solids. https://t.co/amQKU26QDK

[QMCPACK @qmcpack]

QMCPACK v3.9.1 is finally released! Includes significant speedups for large calculations by default, full Python 3 support, and a major fix for anisotropic cells. https://t.co/ZOL7JBcUsT

[QMCPACK @qmcpack]

Developer version of QMCPACK now also supports the Qbox DFT code https://t.co/H8ZtLaD5o5 via new convertpw4qmc utility.

[QMCPACK @qmcpack]

New release of QMCPACK v3.8.0 supports the latest Quantum Espresso v.6.4.1, new tutorials and examples for adding wavefunctions, major updates to auxiliary field Quantum Monte Carlo, and host of fixes and other improvements. https://t.co/Bbhxp1htVJ

[Exascale Computing Project @exascaleproject]

ECP has brought together experts to prepare simulation software for finding, predicting, and controlling materials at the quantum level with unprecedented and systematically improvable accuracy using #exascale computing! https://t.co/K21N2rJsLm @qmcpack

[QMCPACK @qmcpack]

New method to obtain accurate excitations in real solids and obtain insight into many-body perturbation theory results by Luning Zhao and Eric Neuscamman https://t.co/QRlZrVfe5i