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QMCkl: A kernel library for quantum Monte Carlo applications
Emiel Slootman1, Vijay Gopal Chilkuri2,3, Aurelien Delval4
1MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
The Journal of Chemical Physics
|March 18, 2026
Summary
Quantum Monte Carlo Kernel Library (QMCkl) offers high-performance kernels for accurate electronic structure calculations. This library ensures consistent, efficient, and reproducible simulations across diverse QMC codes and architectures.
Area of Science:
- Computational Chemistry
- Quantum Physics
- High-Performance Computing
Background:
- Quantum Monte Carlo (QMC) methods are crucial for accurate electronic structure calculations.
- These methods are computationally demanding, limiting their widespread application.
- A need exists for efficient and portable computational tools in QMC.
Purpose of the Study:
- To introduce the Quantum Monte Carlo Kernel Library (QMCkl).
- To provide a modular and portable collection of high-performance kernels for QMC calculations.
- To enhance the efficiency, consistency, and reproducibility of QMC simulations.
Main Methods:
- Development of a C-compatible API for QMCkl.
- Implementation of core QMC kernels, including those for orbitals, cusp corrections, and Jastrow factors.
- Separation of algorithmic development from hardware-specific optimization through reference and optimized kernels.
Main Results:
- QMCkl provides essential QMC kernels and their derivatives for variational and structural optimization.
- The library ensures identical numerical results between reference and optimized implementations.
- Substantial speedups are achieved in calculating energy and its derivatives.
Conclusions:
- QMCkl enables consistent, efficient, and reproducible QMC simulations across different codes and architectures.
- The library accelerates deterministic quantum chemistry workflows and visualization tools.
- QMCkl simplifies high-performance scientific software development and promotes cross-code interoperability.
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