Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

<jats:p> Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition-metal chemistry. Here, we demonstrate the judiciously modified density functional theory (jmDFT) approach with non-empirical U and J parameters obtained directl...

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Bibliographic Details
Main Authors: Bajaj, Akash, Duan, Chenru, Nandy, Aditya, Taylor, Michael G, Kulik, Heather J
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:English
Published: AIP Publishing 2022
Online Access:https://hdl.handle.net/1721.1/145491

Internet

https://hdl.handle.net/1721.1/145491

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