DFTB+ general package for performing fast atomistic simulations
-
Updated
May 24, 2024 - Fortran
DFTB+ general package for performing fast atomistic simulations
NWChem: Open Source High-Performance Computational Chemistry
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Open-source library for analyzing the results produced by ABINIT
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
Density-functional toolkit
p4vasp, the VASP Visualization Tool
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Python package to analyse electron density & electrostatic potential grids
Deep neural networks for density functional theory Hamiltonian.
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
QUICK: A GPU-enabled ab intio quantum chemistry software package
Domain specific library for electronic structure calculations
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
DFT-FE: Real-space DFT calculations using Finite Elements
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Plane wave density functional theory using Julia programming language
A physics computational framework for python and ipython
Add a description, image, and links to the density-functional-theory topic page so that developers can more easily learn about it.
To associate your repository with the density-functional-theory topic, visit your repo's landing page and select "manage topics."