eDFTpy
eDFTpy combines Kohn-Sham Density Functional Theory (KS-DFT) and orbital-free DFT (OF-DFT) in an embedding framework that distills the best of both worlds whereby only weak intermolecular interactions are left to OF-DFT, and strong intramolecular interactions are left to KS-DFT. The code achieves near ideal linear-scaling with system size. eDFTpy is based on DFTpy which is developed by PRG at Rutgers University-Newark.
eDFTpy developers
Feel free to contact the developers:
On-line
To find out more about the Pavanello Research Group. Or simply send us an email.
Learn about it
External site
Official site: https://edftpy.rutgers.edu/contact.html
