Debye's scattering equation & other analysis of atomistic models.

ScaLAPACK development repository

Modern Fortran wrappers around ScaLAPACK routines

tips for using MetaCentrum (Czech National Grid)

The Linear Response Transport Centre.

PRinceton Orbital-Free Electronic Structure Software

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

C++ Programming Tutorial in Chemistry

DFTB parameter optimization tools

Time-REsolved Kinetics in Irradiated Solids

XTANT-3: X-ray-induced Thermal And Nonthermal Transitions

Parametrisations used for testing DFTB+

Calculating electron-phonon couplings with DFTB.

TREKIS-3: Time-Resolved Electron Kinetics in SHI-Irradiated Solids

An open-source Python package for creating fast and accurate interatomic potentials.

Tight Binding Machine Learning Toolkit

Developer repository for the LATTE code

Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's functi…

Primary repository for the Trilinos Project

Accurate and fast tight-binding calculations, using pre-fit coefficients and three-body terms.

Light-weight tight-binding framework

ASE density-functional tight-binding calculator