Related Experiment Video
Updated: Mar 19, 2026

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
Published on: September 8, 2023
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.
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.
Related Concept Videos
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
Parallel Processing
Applications of Integration to Probability Density Functions
Quantitative Analysis
In quantitative analysis, two key measurements are made: the sample quantity and a property proportional to the amount of the analyte (the substance being analyzed). This forms the basis of the...
Numerical Calculations
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
