electronic-structure
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The electronic structure package for quantum computers.
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May 3, 2025 - Python
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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May 1, 2025
Density-functional toolkit
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Apr 15, 2025 - Julia
Directory of Fortran codes on GitHub, arranged by topic
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May 3, 2025
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
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May 4, 2025 - C++
Quantum circuits for simulations of quantum chemistry and materials.
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Dec 22, 2020 - Python
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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May 4, 2025 - C++
Molecular Orbital PACkage
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Mar 6, 2025 - Fortran
Plane wave density functional theory using Julia programming language
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Apr 16, 2025 - Julia
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
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Apr 23, 2025 - Python
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
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Apr 30, 2025 - Python
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
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Jun 8, 2024 - Python
Simulation Package for Ab-initio Real-space Calculations
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Apr 25, 2025 - C
Simulation of quantum systems on a lattice
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May 4, 2025 - Julia
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
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May 18, 2021 - Python
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
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Aug 17, 2018 - Python
Julia package to compute trap-assisted electron and hole capture in semiconductors
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Apr 25, 2025 - Jupyter Notebook
Band structure unfolding made easy!
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Apr 22, 2025 - Python
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
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Sep 19, 2023 - Python
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