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koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
[Image: see text] Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601481/ https://www.ncbi.nlm.nih.gov/pubmed/37610300 http://dx.doi.org/10.1021/acs.jctc.3c00652 |
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author | Linscott, Edward B. Colonna, Nicola De Gennaro, Riccardo Nguyen, Ngoc Linh Borghi, Giovanni Ferretti, Andrea Dabo, Ismaila Marzari, Nicola |
author_facet | Linscott, Edward B. Colonna, Nicola De Gennaro, Riccardo Nguyen, Ngoc Linh Borghi, Giovanni Ferretti, Andrea Dabo, Ismaila Marzari, Nicola |
author_sort | Linscott, Edward B. |
collection | PubMed |
description | [Image: see text] Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic manifold, ensuring that orbital energies match the corresponding electron removal/addition energy differences (in contrast to semilocal DFT, where a mismatch between the two lies at the heart of the band gap problem and, more generally, the unreliability of Kohn–Sham orbital energies). This strategy has proven to be very powerful, yielding molecular orbital energies and solid-state band structures with comparable accuracy to many-body perturbation theory but at greatly reduced computational cost while preserving a functional formulation. This paper reviews the theory of Koopmans functionals, discusses the algorithms necessary for their implementation, and introduces koopmans, an open-source package that contains all of the code and workflows needed to perform Koopmans functional calculations and obtain reliable spectral properties of molecules and materials. |
format | Online Article Text |
id | pubmed-10601481 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-106014812023-10-27 koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals Linscott, Edward B. Colonna, Nicola De Gennaro, Riccardo Nguyen, Ngoc Linh Borghi, Giovanni Ferretti, Andrea Dabo, Ismaila Marzari, Nicola J Chem Theory Comput [Image: see text] Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity condition to the entire electronic manifold, ensuring that orbital energies match the corresponding electron removal/addition energy differences (in contrast to semilocal DFT, where a mismatch between the two lies at the heart of the band gap problem and, more generally, the unreliability of Kohn–Sham orbital energies). This strategy has proven to be very powerful, yielding molecular orbital energies and solid-state band structures with comparable accuracy to many-body perturbation theory but at greatly reduced computational cost while preserving a functional formulation. This paper reviews the theory of Koopmans functionals, discusses the algorithms necessary for their implementation, and introduces koopmans, an open-source package that contains all of the code and workflows needed to perform Koopmans functional calculations and obtain reliable spectral properties of molecules and materials. American Chemical Society 2023-08-23 /pmc/articles/PMC10601481/ /pubmed/37610300 http://dx.doi.org/10.1021/acs.jctc.3c00652 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Linscott, Edward B. Colonna, Nicola De Gennaro, Riccardo Nguyen, Ngoc Linh Borghi, Giovanni Ferretti, Andrea Dabo, Ismaila Marzari, Nicola koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals |
title | koopmans: An Open-Source Package
for Accurately and Efficiently Predicting Spectral Properties with
Koopmans Functionals |
title_full | koopmans: An Open-Source Package
for Accurately and Efficiently Predicting Spectral Properties with
Koopmans Functionals |
title_fullStr | koopmans: An Open-Source Package
for Accurately and Efficiently Predicting Spectral Properties with
Koopmans Functionals |
title_full_unstemmed | koopmans: An Open-Source Package
for Accurately and Efficiently Predicting Spectral Properties with
Koopmans Functionals |
title_short | koopmans: An Open-Source Package
for Accurately and Efficiently Predicting Spectral Properties with
Koopmans Functionals |
title_sort | koopmans: an open-source package
for accurately and efficiently predicting spectral properties with
koopmans functionals |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10601481/ https://www.ncbi.nlm.nih.gov/pubmed/37610300 http://dx.doi.org/10.1021/acs.jctc.3c00652 |
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