Software – Pavanello Research Group

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.

: QMLearn is a Python-based Quantum Machine learning software. The ML model delivers 1-rdms and 2-rdms formulated as functionals of the external potential.

QMLearn website
: The embedded Quantum ESPRESSO package

eQE

Embedded DFTpy – next-gen embedding in Python

eDFTpy
: DFT with Python

DFTpy
: Constrained Subsystem DFT

CDFT

Coupling matrix elements between diabatic states

ElectronTransfer
: eXcited Constrained DFT

XCDFT
: QEpy is a Python version of Quantum ESPRESSO

QEpy on YouTube GitLab

Time-dependent subsystem DFT in eQE

(available upon request)