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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.

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Summary
This summary is machine-generated.

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.

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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.