Construction of ground-state preserving sparse lattice models for predictive materials simulations

Materials simulations: Constructing models guaranteed to preserve the ground states A method has been developed for performing materials simulations without needing to perform manual parameter tuning for the ground-state. First-principles density functional theory calculations are one of the most co...

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Autores principales:	Wenxuan Huang, Alexander Urban, Ziqin Rong, Zhiwei Ding, Chuan Luo, Gerbrand Ceder
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/a470cdea6be541e4a75f87e3869a1d46
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spelling	oai:doaj.org-article:a470cdea6be541e4a75f87e3869a1d462021-12-02T12:30:32ZConstruction of ground-state preserving sparse lattice models for predictive materials simulations10.1038/s41524-017-0032-02057-3960https://doaj.org/article/a470cdea6be541e4a75f87e3869a1d462017-08-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0032-0https://doaj.org/toc/2057-3960Materials simulations: Constructing models guaranteed to preserve the ground states A method has been developed for performing materials simulations without needing to perform manual parameter tuning for the ground-state. First-principles density functional theory calculations are one of the most commonly used tools for computational materials science research but they cannot easily be applied to large structures that contain many thousands of atoms. In such systems, cluster expansion models are often used but they have a problem: manual parameter tuning is required to preserve the ground-state --- important as this usually governs the materials properties. An international team of researchers led by Gerbrand Ceder from Massachusetts Institute of Technology, the University of California Berkeley and Lawrence Berkeley National Laboratory now present a procedure for constructing cluster expansion models that can preserve the ground states without any need for tuning.Wenxuan HuangAlexander UrbanZiqin RongZhiwei DingChuan LuoGerbrand CederNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Wenxuan Huang Alexander Urban Ziqin Rong Zhiwei Ding Chuan Luo Gerbrand Ceder Construction of ground-state preserving sparse lattice models for predictive materials simulations
description	Materials simulations: Constructing models guaranteed to preserve the ground states A method has been developed for performing materials simulations without needing to perform manual parameter tuning for the ground-state. First-principles density functional theory calculations are one of the most commonly used tools for computational materials science research but they cannot easily be applied to large structures that contain many thousands of atoms. In such systems, cluster expansion models are often used but they have a problem: manual parameter tuning is required to preserve the ground-state --- important as this usually governs the materials properties. An international team of researchers led by Gerbrand Ceder from Massachusetts Institute of Technology, the University of California Berkeley and Lawrence Berkeley National Laboratory now present a procedure for constructing cluster expansion models that can preserve the ground states without any need for tuning.
format	article
author	Wenxuan Huang Alexander Urban Ziqin Rong Zhiwei Ding Chuan Luo Gerbrand Ceder
author_facet	Wenxuan Huang Alexander Urban Ziqin Rong Zhiwei Ding Chuan Luo Gerbrand Ceder
author_sort	Wenxuan Huang
title	Construction of ground-state preserving sparse lattice models for predictive materials simulations
title_short	Construction of ground-state preserving sparse lattice models for predictive materials simulations
title_full	Construction of ground-state preserving sparse lattice models for predictive materials simulations
title_fullStr	Construction of ground-state preserving sparse lattice models for predictive materials simulations
title_full_unstemmed	Construction of ground-state preserving sparse lattice models for predictive materials simulations
title_sort	construction of ground-state preserving sparse lattice models for predictive materials simulations
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/a470cdea6be541e4a75f87e3869a1d46
work_keys_str_mv	AT wenxuanhuang constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations AT alexanderurban constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations AT ziqinrong constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations AT zhiweiding constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations AT chuanluo constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations AT gerbrandceder constructionofgroundstatepreservingsparselatticemodelsforpredictivematerialssimulations
_version_	1718394353240506368

Construction of ground-state preserving sparse lattice models for predictive materials simulations

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