QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids

TL;DR

QMCPACK is an open source quantum Monte Carlo software that enables highly accurate electronic structure calculations for atoms, molecules, and solids, optimized for modern high-performance computing architectures.

Contribution

It introduces a versatile, optimized open source package supporting multiple quantum Monte Carlo algorithms and validation methods for electronic structure calculations.

Findings

Supports calculations for a wide range of systems including solids and molecules.

Optimized for high-performance computing architectures like CPUs and GPUs.

Provides examples demonstrating its application in current research.

Abstract

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org .