electronic-structure

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Density-functional toolkit

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

Directory of Fortran codes on GitHub, arranged by topic

Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)

Quantum circuits for simulations of quantum chemistry and materials.

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Molecular Orbital PACkage

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

Plane wave density functional theory using Julia programming language

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Simulation Package for Ab-initio Real-space Calculations

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Simulation of quantum systems on a lattice

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Band structure unfolding made easy!

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization