The electronic structure package for quantum computers.

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.

Density-functional toolkit

OpenFermion plugin to interface with the electronic structure package Psi4.

OpenFermion plugin to interface with the electronic structure package PySCF.

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Plane wave density functional theory using Julia programming language

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

Hartree Fock solver

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

Python tool to manipulate Gaussian cube files

A massively parallel library for computing the functions of sparse matrices.

Simulation of quantum systems on a lattice

An open-source library for reduced-density matrix-based analysis and computation

Package to compute trap-assisted electron and hole capture in semiconducting compounds

Transfrormation between Cartesian coordinates and redundant internal coordinates

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

A modular electronic structure theory code

Code containing the AiiDA-KKR plugins and some workflows for the juDFT KKR codes.

Julia bindings to the libxc library for exchange-correlation functionals

Repository for PseudopotentialLibrary.org website and database

The Ghent Quantum Chemistry Package for electronic structure calculations

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.

Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN

Interactively search for Gaussian basis sets

Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".

Augmented Plane Waves, band structure computation