/tools/koopmans

koopmans

epfl-theos/koopmans

GitHub
simulationtoolquantum-chemistry
17 stars7 forksPythonWebsiteAdded February 5, 2026
summary

The 'koopmans' repository provides an implementation of Koopmans-compliant functionals for performing spectral functional calculations using Quantum ESPRESSO. It facilitates advanced electronic structure calculations relevant to molecular properties and simulations.

description

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

topics

nccr-marveldensity-functional-theoryelectronic-structurekoopmans-functionalsquantum-espresso

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