QMCPACK/qmcpack
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
What it solves
QMCPACK provides a production-level tool for computing the electronic structure of atoms, molecules, 2D nanomaterials, and solids. It specifically addresses the need for high-performance, reproducible, and high-quality ab initio calculations for both insulating and metallic systems.
How it works
It utilizes many-body ab initio Quantum Monte Carlo (QMC) methods to simulate electronic structures. The software is designed to scale from individual workstations to the latest generation of supercomputers, supporting various hardware accelerations including GPUs (via CUDA, HIP, SYCL, and OpenMP offload) and MPI for parallel processing.
Who it’s for
It is intended for researchers and scientists working in quantum chemistry and condensed matter physics who need to perform complex electronic structure calculations on a variety of materials.
Highlights
- Broad Application: Supports atoms, molecules, 2D nanomaterials, and solids (including metals and insulators).
- High Performance: Optimized for supercomputers with extensive GPU acceleration support.
- ** uma Reproducibility**: Strong emphasis on code quality and result reproducibility.
- Comprehensive Testing: Includes a rigorous suite of unit, deterministic, and statistical validation tests.
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