QMCkl: A Kernel Library for Quantum Monte Carlo Applications

Abstract

Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance kernels implementing the core building blocks of QMC calculations. It offers a C-compatible API, supports the TREXIO standard for input, and covers essential QMC kernels including atomic and molecular orbitals, cusp corrections, Jastrow factor, and the necessary derivatives also to perform variational and structural optimization. QMCkl separates algorithmic development from hardware-specific tuning by combining human-readable reference implementations with performance-optimized kernels that produce identical numerical results. The library enables consistent, efficient, and reproducible simulations across different QMC codes and architectures, and achieves substantial speedups in the evaluation of the energy and its derivatives. Beyond QMC, QMCkl can accelerate deterministic quantum chemistry workflows and visualization tools, promoting cross-code interoperability and simplifying high-performance scientific software development.

References in corpus (14)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Recent developments in the PySCF program package
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• Scheme for adding electron-nucleus cusps to Gaussian orbitals
• Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
• TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
• Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
• A call to arms: making the case for more reusable libraries
• TREXIO: A File Format and Library for Quantum Chemistry
• Extension of selected configuration interaction for transcorrelated methods
• Taming the fixed-node error in diffusion Monte Carlo via range separation
• Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo
• Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo