Reproducibility in density functional theory calculations of solids.

↓ Direkt till sidans innehåll
↓ Direkt till sidans sekundära innehåll (sidomenyn)

Search: onr:"swepub:oai:DiVA.org:uu-283301" > Reproducibility in ...

1 of 1
Previous record
Next record
To hitlist

Details
MARC

Lejaeghere, Kurt (author)

Reproducibility in density functional theory calculations of solids.

Article/chapterEnglish2016

Publisher, publication year, extent ...

American Association for the Advancement of Science (AAAS),2016
printrdacarrier

Numbers

LIBRIS-ID:oai:DiVA.org:uu-283301
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-283301URI
https://doi.org/10.1126/science.aad3000DOI

Supplementary language notes

Language:English
Summary in:English

Part of subdatabase

SwePubSwePub

Classification

Subject category:ref swepub-contenttype
Subject category:art swepub-publicationtype

Notes

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Subject headings and genre

NATURVETENSKAP Kemi Materialkemi hsv//swe
NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng

Added entries (persons, corporate bodies, meetings, titles ...)

Bihlmayer, Gustav (author)
Björkman, Torbjörn (author)
Blaha, Peter (author)
Blügel, Stefan (author)
Blum, Volker (author)
Caliste, Damien (author)
Castelli, Ivano E (author)
Clark, Stewart J (author)
Dal Corso, Andrea (author)
de Gironcoli, Stefano (author)
Deutsch, Thierry (author)
Dewhurst, John Kay (author)
Di Marco, IgorUppsala universitet,Materialteori(Swepub:uu)igodi229 (author)
Draxl, Claudia (author)
Dułak, Marcin (author)
Eriksson, OlleUppsala universitet,Materialteori(Swepub:uu)olleerik (author)
Flores-Livas, José A (author)
Garrity, Kevin F (author)
Genovese, Luigi (author)
Giannozzi, Paolo (author)
Giantomassi, Matteo (author)
Goedecker, Stefan (author)
Gonze, Xavier (author)
Grånäs, Oscar (author)
Gross, E K U (author)
Gulans, Andris (author)
Gygi, François (author)
Hamann, D R (author)
Hasnip, Phil J (author)
Holzwarth, N A W (author)
Iuşan, DianaUppsala universitet,Materialteori(Swepub:uu)diius030 (author)
Jochym, Dominik B (author)
Jollet, François (author)
Jones, Daniel (author)
Kresse, Georg (author)
Koepernik, Klaus (author)
Küçükbenli, Emine (author)
Kvashnin, Yaroslav OUppsala universitet,Materialteori(Swepub:uu)yarkv416 (author)
Locht, Inka L MUppsala universitet,Materialteori(Swepub:uu)inklo387 (author)
Lubeck, Sven (author)
Marsman, Martijn (author)
Marzari, Nicola (author)
Nitzsche, Ulrike (author)
Nordström, LarsUppsala universitet,Materialteori(Swepub:uu)larsnord (author)
Ozaki, Taisuke (author)
Paulatto, Lorenzo (author)
Pickard, Chris J (author)
Poelmans, Ward (author)
Probert, Matt I J (author)
Refson, Keith (author)
Richter, Manuel (author)
Rignanese, Gian-Marco (author)
Saha, Santanu (author)
Scheffler, Matthias (author)
Schlipf, Martin (author)
Schwarz, Karlheinz (author)
Sharma, Sangeeta (author)
Tavazza, Francesca (author)
Thunström, Patrik (author)
Tkatchenko, Alexandre (author)
Torrent, Marc (author)
Vanderbilt, David (author)
van Setten, Michiel J (author)
Van Speybroeck, Veronique (author)
Wills, John M (author)
Yates, Jonathan R (author)
Zhang, Guo-Xu (author)
Cottenier, Stefaan (author)
Uppsala universitetMaterialteori (creator_code:org_t)

Related titles

In:Science: American Association for the Advancement of Science (AAAS)351:6280, s. 1415-14220036-80751095-9203

Internet link

Find in a library

Science (Search for host publication in LIBRIS)

To the university's database

1 of 1
Previous record
Next record
To hitlist

Find more in SwePub

By the author/editor: Lejaeghere, Kurt; Bihlmayer, Gusta ...; Björkman, Torbjö ...; Blaha, Peter; Blügel, Stefan; Blum, Volker; show more...; Caliste, Damien; Castelli, Ivano ...; Clark, Stewart J; Dal Corso, Andre ...; de Gironcoli, St ...; Deutsch, Thierry; Dewhurst, John K ...; Di Marco, Igor; Draxl, Claudia; Dułak, Marcin; Eriksson, Olle; Flores-Livas, Jo ...; Garrity, Kevin F; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Mat ...; Goedecker, Stefa ...; Gonze, Xavier; Grånäs, Oscar; Gross, E K U; Gulans, Andris; Gygi, François; Hamann, D R; Hasnip, Phil J; Holzwarth, N A W; Iuşan, Diana; Jochym, Dominik ...; Jollet, François; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Küçükbenli, Emin ...; Kvashnin, Yarosl ...; Locht, Inka L M; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordström, Lars; Ozaki, Taisuke; Paulatto, Lorenz ...; Pickard, Chris J; Poelmans, Ward; Probert, Matt I ...; Refson, Keith; Richter, Manuel; Rignanese, Gian- ...; Saha, Santanu; Scheffler, Matth ...; Schlipf, Martin; Schwarz, Karlhei ...; Sharma, Sangeeta; Tavazza, Frances ...; Thunström, Patri ...; Tkatchenko, Alex ...; Torrent, Marc; Vanderbilt, Davi ...; van Setten, Mich ...; Van Speybroeck, ...; Wills, John M; Yates, Jonathan ...; Zhang, Guo-Xu; Cottenier, Stefa ...; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Materials Chemis ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

Articles in the publication: Science

By the university: Uppsala University

Search outside SwePub

Extend your search to:: Google; Google Book Search; Google Scholar

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

LIBRIS.kb.se