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23 search results found

Openfermion ⭐ 1,463

The electronic structure package for quantum computers.

Qmcpack ⭐ 273

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

Best Of Atomistic Machine Learning ⭐ 203

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

Molecular Orbital PACkage

Openfermion Psi4 ⭐ 66

OpenFermion plugin to interface with the electronic structure package Psi4.

Openfermion Pyscf ⭐ 62

OpenFermion plugin to interface with the electronic structure package PySCF.

Openfermion Projectq ⭐ 55

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Mcmurchie Davidson ⭐ 54

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

Libra Code ⭐ 41

Gaussium ⭐ 38

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

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

The Ghent Quantum Chemistry Package for electronic structure calculations

Theodore Qc ⭐ 25

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

QuAcK: a software for emerging quantum electronic structure methods

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

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

Quante.jl ⭐ 14

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

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

Donostia Natural Orbital Functional Software

Pseudopotentiallibrary ⭐ 12

Repository for PseudopotentialLibrary.org website and database

Interactively search for Gaussian basis sets

A modular electronic structure theory code

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