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 application programming interface, supports the TREXIO standard for input, and covers essential QMC kernels including atomic and molecular orbitals, cusp corrections, the 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.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (19)
Emiel Slootman
MESA+ Institute for Nanotechnology, University of Twente 1 , P.O. Box 217, 7500 AE Enschede,
Vijay Gopal Chilkuri
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,
Aurelien Delval
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
Max Hoffer
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
Tommaso Gorni
CINECA 5 , Via Magnanelli 6/3, Bologna 40033,
François Coppens
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,
Joris van de Nes
MESA+ Institute for Nanotechnology, University of Twente 1 , P.O. Box 217, 7500 AE Enschede,
Ramón L. Panadés-Barrueta
MESA+ Institute for Nanotechnology, University of Twente 1 , P.O. Box 217, 7500 AE Enschede,
Evgeny Posenitskiy
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,
Abdallah Ammar
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,
Edgar Josué Landinez Borda
MESA+ Institute for Nanotechnology, University of Twente 1 , P.O. Box 217, 7500 AE Enschede,
Kevin Camus
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
Oto Kohulàk
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,
Emmanuel Giner
Sorbonne Université, LCT, UMR 7616 CNRS 8 , 75005 Paris,
Pablo de Oliveira Castro
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
Cedric Valensi
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
William Jalby
Université Paris-Saclay, UVSQ, LI-PaRAD, 9 Boulevard d‘Alembert 4 , 78280 Guyancourt,
Claudia Filippi
MESA+ Institute for Nanotechnology, University of Twente 1 , P.O. Box 217, 7500 AE Enschede,
Anthony Scemama
Laboratoire de Chimie et Physique Quantiques - UMR5626, CNRS/Université Paul Sabatier, Bat. 3R1b4 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,