Computational materials science

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. However, it is only in the last 15 years or so that we have been able to compute the properties of condensed matter from first...

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Autores principales:	Nazarov, Mihail, Arellano, I.
Formato:	article
Lenguaje:	EN
Publicado:	D.Ghitu Institute of Electronic Engineering and Nanotechnologies 2014
Materias:	Physics QC1-999 Electronics TK7800-8360
Acceso en línea:	https://doaj.org/article/5b55478a1a9d4723887074f897bde0d2
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id	oai:doaj.org-article:5b55478a1a9d4723887074f897bde0d2
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spelling	oai:doaj.org-article:5b55478a1a9d4723887074f897bde0d22021-11-21T11:59:29ZComputational materials science519.6+538.9+004+621.382537-63651810-648Xhttps://doaj.org/article/5b55478a1a9d4723887074f897bde0d22014-12-01T00:00:00Zhttps://mjps.nanotech.md/archive/2014/article/36731https://doaj.org/toc/1810-648Xhttps://doaj.org/toc/2537-6365First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. However, it is only in the last 15 years or so that we have been able to compute the properties of condensed matter from first principles. Here we discuss the basics of the subject, give a brief review of the theory, examine the advantages and disadvatnges of its implementation, and illustrate some of the ways simulators approach problems through a small case study. We also discuss why and how modern software design methods can be used in computational materials science.Nazarov, MihailArellano, I.D.Ghitu Institute of Electronic Engineering and NanotechnologiesarticlePhysicsQC1-999ElectronicsTK7800-8360ENMoldavian Journal of the Physical Sciences, Vol 13, Iss 1-2, Pp 98-105 (2014)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999 Electronics TK7800-8360
spellingShingle	Physics QC1-999 Electronics TK7800-8360 Nazarov, Mihail Arellano, I. Computational materials science
description	First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. However, it is only in the last 15 years or so that we have been able to compute the properties of condensed matter from first principles. Here we discuss the basics of the subject, give a brief review of the theory, examine the advantages and disadvatnges of its implementation, and illustrate some of the ways simulators approach problems through a small case study. We also discuss why and how modern software design methods can be used in computational materials science.
format	article
author	Nazarov, Mihail Arellano, I.
author_facet	Nazarov, Mihail Arellano, I.
author_sort	Nazarov, Mihail
title	Computational materials science
title_short	Computational materials science
title_full	Computational materials science
title_fullStr	Computational materials science
title_full_unstemmed	Computational materials science
title_sort	computational materials science
publisher	D.Ghitu Institute of Electronic Engineering and Nanotechnologies
publishDate	2014
url	https://doaj.org/article/5b55478a1a9d4723887074f897bde0d2
work_keys_str_mv	AT nazarovmihail computationalmaterialsscience AT arellanoi computationalmaterialsscience
_version_	1718419306636640256

Computational materials science

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