/edftpy

Primary LanguagePythonMIT LicenseMIT

eDFTpy: Embedding & Multiscale Modeling in Python

A creation of PRG

eDFTpy combines Kohn-Sham Density Functional Theory (KS-DFT) and orbital-free DFT (OF-DFT) in an embedding framework, where only weak intermolecular interactions are treated at the OF-DFT level, while strong intramolecular interactions are treated at the KS-DFT level. The code is based on DFTpy and QEpy which have also been developed by PRG at Rutgers University-Newark.

Requirements

Optional (highly recommended):