Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and c...

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Autores principales:	Saswata Dasgupta, Eleftherios Lambros, John P. Perdew, Francesco Paesani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/8f6f89275964408183eb0721c9300153
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spelling	oai:doaj.org-article:8f6f89275964408183eb0721c93001532021-11-08T11:10:52ZElevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism10.1038/s41467-021-26618-92041-1723https://doaj.org/article/8f6f89275964408183eb0721c93001532021-11-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-26618-9https://doaj.org/toc/2041-1723No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.Saswata DasguptaEleftherios LambrosJohn P. PerdewFrancesco PaesaniNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
description	No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.
format	article
author	Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani
author_facet	Saswata Dasgupta Eleftherios Lambros John P. Perdew Francesco Paesani
author_sort	Saswata Dasgupta
title	Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
title_short	Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
title_full	Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
title_fullStr	Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
title_full_unstemmed	Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
title_sort	elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8f6f89275964408183eb0721c9300153
work_keys_str_mv	AT saswatadasgupta elevatingdensityfunctionaltheorytochemicalaccuracyforwatersimulationsthroughadensitycorrectedmanybodyformalism AT eleftherioslambros elevatingdensityfunctionaltheorytochemicalaccuracyforwatersimulationsthroughadensitycorrectedmanybodyformalism AT johnpperdew elevatingdensityfunctionaltheorytochemicalaccuracyforwatersimulationsthroughadensitycorrectedmanybodyformalism AT francescopaesani elevatingdensityfunctionaltheorytochemicalaccuracyforwatersimulationsthroughadensitycorrectedmanybodyformalism
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Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

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