Density Embedding Scheme with Python
Project description
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.
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