/tools/qmcpack
qmcpack
QMCPACK/qmcpack
summary
QMCPACK is an open-source software package that utilizes many-body ab initio Quantum Monte Carlo methods to compute the electronic structure of various molecular and solid-state systems. It is optimized for high-performance computing environments and supports GPU acceleration.
description
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
topics
quantum-monte-carloelectronic-structurec-plus-plushigh-performance-computingquantum-chemistrycudagpuhpcmpirocmoneapi
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