hartree-fock
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
C++ and Python library for Polarizable Embedding
Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.
An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation
GPU Accelerated Numerical Simulation Utility for Quantum Chemistry
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
🎉 Simple restricted Hartree-Fock code in Python
