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| Format: | Preprint |
| Published: |
2025
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| Online Access: | https://arxiv.org/abs/2510.24968 |
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| _version_ | 1866914121383936000 |
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| author | Vera, Mario Hernández |
| author_facet | Vera, Mario Hernández |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_24968 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method Vera, Mario Hernández Chemical Physics 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. |
| title | FSIM: A Pedagogical and Extensible HPC Framework for the Hartree-Fock Method |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2510.24968 |