dftb

There are 0 repository under dftb topic.

• dftbplus / dftbplus

  DFTB+ general package for performing fast atomistic simulations

  atomistic-simulationsdensity-functional-theorydftbquantum-mechanicstight-binding
  Language:Fortran 316

• dftbplus / skprogs

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

  tight-bindingdftbslater-kosterdensity-functional-theoryquantum-mechanics
  Language:Fortran 25

• alessap / dftbplus_tutorial

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

  dftbplusdftbelectron-transportcomputational-chemistryslurm
  Language:Shell 4

• grimme-lab / gbsa-parameters

  Parameter files for the GBSA implicit solvation model

  solvationtight-bindingdftbdftbplus
  Language:Awk 3

• 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"

  adiabatic-molecular-dynamicsdftblandau-zenertrajectoriesxyzxyz-files
  Language:Python 1

• molssi-seamm / dftbplus_step

  A plug-in for DFTB+ in a SEAMM flowchart

  computational-chemistrycomputational-materials-sciencemolssimolssi-seammdftbplusdftb
  Language:Python 1

• solccp / ase_dcdftbmd

  ASE Calculator for DC-DFTB-MD

  asecalculatordftb
  Language:Python 0