The electronic structure package for quantum computers.
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Updated
May 31, 2024 - Python
The electronic structure package for quantum computers.
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.
Quantum circuits for simulations of quantum chemistry and materials.
Density-functional toolkit
Directory of Fortran codes on GitHub, arranged by topic
OpenFermion plugin to interface with the electronic structure package Psi4.
OpenFermion plugin to interface with the electronic structure package PySCF.
Simulation Package for Ab-initio Real-space Calculations
Molecular Orbital PACkage
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
Matlab Simulation Package for Ab-initio Real-space Calculations
Python library to compute different properties of quantum tight binding models in a lattice
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Julia package to compute trap-assisted electron and hole capture in semiconductors
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.
The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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