The electronic structure package for quantum computers.
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Updated
May 31, 2024 - Python
The electronic structure package for quantum computers.
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
Quantum circuits for simulations of quantum chemistry and materials.
Directory of Fortran codes on GitHub, arranged by topic
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Plane wave density functional theory using Julia programming language
Molecular Orbital PACkage
OpenFermion plugin to interface with the electronic structure package PySCF.
OpenFermion plugin to interface with the electronic structure package Psi4.
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Python library to compute different properties of quantum tight binding models in a lattice
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.
Simulation Package for Ab-initio Real-space Calculations
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
Julia package to compute trap-assisted electron and hole capture in semiconductors
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