qmcpack¶
Description¶
QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D and periodic 3D solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater computational expense. Distinct from many other correlated many-body methods, QMC methods are readily applicable to both bulk (periodic) and isolated molecular systems.
NGC Catalog¶
https://ngc.nvidia.com/catalog/containers/hpc:qmcpack
Available Versions on RCAC Clusters¶
| Cluster | Versions |
|---|---|
| GILBRETH | v3.5.0, v3.16.0 |
| SCHOLAR | v3.5.0 |
Module¶
You can load the container module by:
Note for using qmcpack
Run module spider qmcpack beforehand to check available versions and any prerequisite modules.