Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals...
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Autor*in:	Peiyu Cao [verfasserIn] Jun Fang [verfasserIn] Xingyu Gao [verfasserIn] Fuyang Tian [verfasserIn] Haifeng Song [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	first principles Korringa–Kohn–Rostoker (KKR) multiple scattering theory (MST) full potential elastic constants

Übergeordnetes Werk:	In: Frontiers in Chemistry - Frontiers Media S.A., 2014, 8(2020)
Übergeordnetes Werk:	volume:8 ; year:2020

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3389/fchem.2020.590047

Katalog-ID:	DOAJ058002316

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callnumber-first	Q - Science
author	Peiyu Cao
spellingShingle	Peiyu Cao misc QD1-999 misc first principles misc Korringa–Kohn–Rostoker (KKR) misc multiple scattering theory (MST) misc full potential misc elastic constants misc Chemistry Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
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topic_title	QD1-999 Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory first principles Korringa–Kohn–Rostoker (KKR) multiple scattering theory (MST) full potential elastic constants
topic	misc QD1-999 misc first principles misc Korringa–Kohn–Rostoker (KKR) misc multiple scattering theory (MST) misc full potential misc elastic constants misc Chemistry
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title	Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
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title_full	Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
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title_sort	tests on the accuracy and scalability of the full-potential dft method based on multiple scattering theory
callnumber	QD1-999
title_auth	Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
abstract	We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals (V, Nb, and Mo). It is shown that the calculated lattice parameters, bulk moduli, and elastic constants agree with those obtained from the VASP, WIEN2k, EMTO, and Elk codes. Second, we test the locally self-consistent multiple scattering (LSMS) mode, which achieves reduced scaling by neglecting the multiple scattering processes beyond a cut-off radius. In the case of Nb, the accuracy of 0.5 mRy/atom can be achieved with a cut-off radius of 20 Bohr, even when small deformations are imposed on the lattice. Despite that the calculation of valence states based on MST exhibits linear scaling, the whole computational procedure has an overall scaling of about O(N1.6), due to the fact that the updating of Coulomb potential scales almost as O(N2). Nevertheless, it can be still expected that MuST would provide a reliable and accessible way to large-scale first-principles simulations of metals and alloys.
abstractGer	We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals (V, Nb, and Mo). It is shown that the calculated lattice parameters, bulk moduli, and elastic constants agree with those obtained from the VASP, WIEN2k, EMTO, and Elk codes. Second, we test the locally self-consistent multiple scattering (LSMS) mode, which achieves reduced scaling by neglecting the multiple scattering processes beyond a cut-off radius. In the case of Nb, the accuracy of 0.5 mRy/atom can be achieved with a cut-off radius of 20 Bohr, even when small deformations are imposed on the lattice. Despite that the calculation of valence states based on MST exhibits linear scaling, the whole computational procedure has an overall scaling of about O(N1.6), due to the fact that the updating of Coulomb potential scales almost as O(N2). Nevertheless, it can be still expected that MuST would provide a reliable and accessible way to large-scale first-principles simulations of metals and alloys.
abstract_unstemmed	We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical body-centered cubic (BCC) metals (V, Nb, and Mo). It is shown that the calculated lattice parameters, bulk moduli, and elastic constants agree with those obtained from the VASP, WIEN2k, EMTO, and Elk codes. Second, we test the locally self-consistent multiple scattering (LSMS) mode, which achieves reduced scaling by neglecting the multiple scattering processes beyond a cut-off radius. In the case of Nb, the accuracy of 0.5 mRy/atom can be achieved with a cut-off radius of 20 Bohr, even when small deformations are imposed on the lattice. Despite that the calculation of valence states based on MST exhibits linear scaling, the whole computational procedure has an overall scaling of about O(N1.6), due to the fact that the updating of Coulomb potential scales almost as O(N2). Nevertheless, it can be still expected that MuST would provide a reliable and accessible way to large-scale first-principles simulations of metals and alloys.
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title_short	Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
url	https://doi.org/10.3389/fchem.2020.590047 https://doaj.org/article/076c1efee6d94d9cae8ba6e96e05a6a7 https://www.frontiersin.org/articles/10.3389/fchem.2020.590047/full https://doaj.org/toc/2296-2646
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Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

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