An electronic structure package based on either plane wave basis or numerical atomic orbitals.
-
Updated
Jun 13, 2024 - C++
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Directory of Fortran codes on GitHub, arranged by topic
Fast and simple way to electronic structure methods.
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
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Julia package to compute trap-assisted electron and hole capture in semiconductors
Density-functional toolkit
Donostia Natural Orbital Functional Software
Python wrappers for TurboRVB
Quantum Monte Carlo package, TurboRVB
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Molecular Orbital PACkage
Repository for PseudopotentialLibrary.org website and database
Python library to compute different properties of quantum tight binding models in a lattice
Docker image for DFT and MD codes
Tracking citations of atomistic simulation engines
The electronic structure package for quantum computers.
Add a description, image, and links to the electronic-structure topic page so that developers can more easily learn about it.
To associate your repository with the electronic-structure topic, visit your repo's landing page and select "manage topics."