Exact exchange-correlation potentials from ground-state electron densities

The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential fr...

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Autores principales:	Bikash Kanungo, Paul M. Zimmerman, Vikram Gavini
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/e89c41f32c334fe8bb9303a303e212fd
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id	oai:doaj.org-article:e89c41f32c334fe8bb9303a303e212fd
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spelling	oai:doaj.org-article:e89c41f32c334fe8bb9303a303e212fd2021-12-02T16:57:42ZExact exchange-correlation potentials from ground-state electron densities10.1038/s41467-019-12467-02041-1723https://doaj.org/article/e89c41f32c334fe8bb9303a303e212fd2019-10-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-12467-0https://doaj.org/toc/2041-1723The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.Bikash KanungoPaul M. ZimmermanVikram GaviniNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-9 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Bikash Kanungo Paul M. Zimmerman Vikram Gavini Exact exchange-correlation potentials from ground-state electron densities
description	The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.
format	article
author	Bikash Kanungo Paul M. Zimmerman Vikram Gavini
author_facet	Bikash Kanungo Paul M. Zimmerman Vikram Gavini
author_sort	Bikash Kanungo
title	Exact exchange-correlation potentials from ground-state electron densities
title_short	Exact exchange-correlation potentials from ground-state electron densities
title_full	Exact exchange-correlation potentials from ground-state electron densities
title_fullStr	Exact exchange-correlation potentials from ground-state electron densities
title_full_unstemmed	Exact exchange-correlation potentials from ground-state electron densities
title_sort	exact exchange-correlation potentials from ground-state electron densities
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/e89c41f32c334fe8bb9303a303e212fd
work_keys_str_mv	AT bikashkanungo exactexchangecorrelationpotentialsfromgroundstateelectrondensities AT paulmzimmerman exactexchangecorrelationpotentialsfromgroundstateelectrondensities AT vikramgavini exactexchangecorrelationpotentialsfromgroundstateelectrondensities
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Exact exchange-correlation potentials from ground-state electron densities

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