electronic-structure

The electronic structure package for quantum computers.

Density-functional toolkit

Quantum circuits for simulations of quantum chemistry and materials.

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

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

Plane wave density functional theory using Julia programming language

OpenFermion plugin to interface with the electronic structure package PySCF.

Molecular Orbital PACkage

OpenFermion plugin to interface with the electronic structure package Psi4.

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

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

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Simulation Package for Ab-initio Real-space Calculations

Python library to compute different properties of quantum tight binding models in a lattice

Julia package to compute trap-assisted electron and hole capture in semiconductors

Simulation of quantum systems on a lattice

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

The Ghent Quantum Chemistry Package for electronic structure calculations

Fundamental scientific algorithms in Julia