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The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.

Fortran 98.16% Makefile 1.10% Shell 0.74%
hartree-fock mp2 quantum-chemistry rhf scf uhf

hartree-fock's Introduction

👋 Hello there!
I'm Lukas, a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry. I also often come up with silly ways to parallelize unnecessary steps and scripts.

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