Quantum Monte Carlo package for quantum chemistry computations
QWalk is a high-accuracy quantum Monte Carlo (QMC) program designed for electronic structure calculations in molecules and solids. It serves as a research vehicle for developing new algorithms and methods, capable of scaling up to large system sizes and finding very accurate solutions to the stationary Schrodinger equation for atoms, molecules, solids, and various model systems. Its primary application lies in computational condensed-matter physics and chemistry, particularly for studying correlated electron systems and determining both ground-state and excited-state properties of quantum systems. QWalk provides a robust platform for advanced research in quantum chemistry and materials science.
pkg install qwalk