Topic: "dftb"
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language: Fortran - Size: 29.1 MB - Last synced at: 25 days ago - Pushed at: 26 days ago - Stars: 355 - Forks: 168
dftbplus/skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
Language: Fortran - Size: 1010 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 25 - Forks: 19
grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
Language: Awk - Size: 63.5 KB - Last synced at: about 1 month ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 1
molssi-seamm/dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
Language: Python - Size: 48.8 MB - Last synced at: 12 days ago - Pushed at: 2 months ago - Stars: 2 - Forks: 2
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"
Language: Python - Size: 152 MB - Last synced at: almost 2 years ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 1
solccp/ase_dcdftbmd
ASE Calculator for DC-DFTB-MD
Language: Python - Size: 18.6 KB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 0
