Attribution (BY): Credit must be given to the creator. Density functional tight binding (DFTB) is a quantum chemical simulation method based on an approximate density functional theory (DFT), known ...

Find more information on the Altmetric Attention Score and how the score is calculated. In this work, we augment the approximate density functional method SCC-DFTB (DFTB3) with the chemical-potential ...

DFTB-Neural-Net DFTB-Neural-Net Public Python 4 PCU-MOF PCU-MOF Public PCU-MOF Python 4 1 DFT-QE DFT-QE Public This WaNo performs the DFT calculation using Quantum Espresso code. Python 4 2 ...

Python tools for automating routine tasks encountered when running quantum chemistry computations.