FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method

TL;DR

This paper introduces FSIM, an open-source, object-oriented HPC framework in C++ for teaching and exploring the Hartree-Fock method, emphasizing clarity, modularity, and parallel computing strategies.

Contribution

It provides a pedagogical, extensible implementation of Hartree-Fock and molecular integral evaluation, facilitating learning and research in computational chemistry and HPC.

Findings

Developed a modular, clear C++ implementation of Hartree-Fock

Integrated parallel computing strategies using MPI and OpenMP

Established a learning platform with mini-projects for optimization

Abstract

Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations from first principles can be difficult for students and developers alike. In this work, we present a concise overview and an extensible pedagogical framework that implements the Hartree-Fock method and the McMurchie-Davidson scheme for molecular integral evaluation. The implementation follows an object-oriented design in C++, emphasizing clarity and modularity. We also discuss strategies for parallel execution, including distributed computing with MPI and shared-memory parallelization with OpenMP. Beyond presenting a working reference, this work establishes a learning platform for further exploration, including suggested mini-projects for algorithmic optimization and HPC scalability. The accompanying open-source library, FSIM, described in this work, serves as a compact resource for teaching and research in computational chemistry and high-performance computing.