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This page highlights software developed in-house by the Pavanello Research Group

Development is mostly carried out at Hackathon workshops. We thank NSF-CHE, NSF-ACI, and DOE-BES for the kind support.

 

The embedded Quantum ESPRESSO package

eQE


DFT with Python

DFTpy


Constrained Subsystem DFT

CDFT

Coupling matrix elements between diabatic states

ElectronTransfer



Time-dependent subsystem DFT in eQE

(available upon request)