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dftb

Here are 8 public repositories matching this topic...

dftbplus / dftbplus

DFTB+ general package for performing fast atomistic simulations

quantum-mechanics density-functional-theory tight-binding atomistic-simulations dftb

Updated Aug 31, 2026
Fortran

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

quantum-mechanics density-functional-theory tight-binding dftb slater-koster

Updated Feb 6, 2025
Fortran

alessap / dftbplus_tutorial

Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF

slurm computational-chemistry electron-transport dftb dftbplus

Updated Sep 21, 2017
Shell

grimme-lab / gbsa-parameters

Parameter files for the GBSA implicit solvation model

tight-binding solvation dftb dftbplus

Updated Feb 28, 2021
Awk

molssi-seamm / dftbplus_step

A plug-in for DFTB+ in a SEAMM flowchart

computational-chemistry dftb dftbplus computational-materials-science molssi molssi-seamm

Updated Mar 1, 2026
Python

solccp / ase_dcdftbmd

ASE Calculator for DC-DFTB-MD

calculator dftb ase

Updated Jan 29, 2019
Python

AkimovLab / Project_NBRA-BL-NA-MD_SiNCs

This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"

xyz trajectories dftb xyz-files adiabatic-molecular-dynamics landau-zener

Updated Jan 19, 2020
Python

ExaPsi / GRO-DFTB

An open-source QM/MM interface coupling DFTB+ with GROMACS for energy-conserving ground-state molecular dynamics

molecular-dynamics computational-chemistry gromacs dftb qmmm energy-conservation electrostatic-embedding

Updated Mar 30, 2026
C

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