eDFTpy: Density Embedding Scheme with Python¶
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.
- Stable releases