DFT
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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 emb…
Open-source library for analyzing the results produced by ABINIT
Library first implementation of the D3 dispersion correction
A poor man's density functional theory program
Quantum chemistry and solid state physics software package
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Python framework for generating and validating pseudo potentials
C library for finding and handling crystal symmetries
Library for local orbital scaling correction (LOSC).
pyiron - an integrated development environment (IDE) for computational materials science.
Density Functional Theory in real space, for atoms, LDA and LSDA
DBCSR: Distributed Block Compressed Sparse Row matrix library
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Lecture materials for: Ab initio methods in solid state physics.
QE-GIPAW for Quantum-Espresso (official repository)
A simulation package of phonon-phonon interaction related properties
Full public release of large scale and linear scaling DFT code CONQUEST
DFT-FE: Real-space DFT calculations using Finite Elements
The open framework for on-the-fly off-lattice kinetic Monte Carlo simulations.
Library for Green’s function based electronic structure theory calculations