Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
-
Updated
Mar 13, 2022 - Python
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
🎉 Simple restricted Hartree-Fock code in Python
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
A modular electronic structure theory code
Hartree-Fock Python
A library for 1-dimensional density functional theory (DFT) calculations and analysis.
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
Python module of Hartree-Fock and configuration interaction with visualization
Simple code for quantum chemistry
Funciones para la evaluación energética y gráficas de los diferentes casos que se estudian en Química Cuántica
Generation of all possible electron-phonon interaction Green's function corrections, and reduction into irreducible Feynman diagrams
Python adaptation of the FORTRAN program included in the book "Modern Quantum Chemistry"
Generation of all possible electron-electron interaction Green's function corrections, and reduction into irreducible Feynman diagrams
Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
An example python program solving Hartree-Fock equation
Code designed for running an HF routine on the Lipkin model at both zero and finite temperature. The code can calculate thermal observables as well as the level density.
Simple Restricted Hartree Fock collaborative project
Add a description, image, and links to the hartree-fock topic page so that developers can more easily learn about it.
To associate your repository with the hartree-fock topic, visit your repo's landing page and select "manage topics."