Center for Molecular Modeling - M.I.J. Probert

Reproducibility in density functional theory calculations of solids

kurt — Mon, 14 Sep 2015 18:32:04 +0000

K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier

Science

351 (6280), 1415-aad3000-7

2016

Abstract

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.

DOI

http://dx.doi.org/10.1126/science.aad3000

Private attachment

aad3000.full_.pdf

article-Delta-scifile-with-tables.pdf

Crystal structure prediction for iron as inner core material in heavy terrestrial planets

wim — Wed, 16 Nov 2011 09:54:42 +0000

S. Cottenier, M.I.J. Probert, T. Van Hoolst, V. Van Speybroeck, M. Waroquier

Earth and Planetary Science Letters

312, 237–242

2011

Abstract

The relative stability of different crystal structures for pure Fe under applied pressure is calculated from quantum mechanics, using the highly accurate APW+lo method. In the pressure range of 0–100 TPa, we corroborate the prediction that iron adopts subsequently the bcc, hcp, fcc, hcp and bcc structures. In contrast to previous studies, we identify a family of stacking fault structures that are competing with the ground state structure at all pressures. Implications for the properties of the inner core of the Earth and heavy terrestrial exoplanets are discussed.

DOI

http://dx.doi.org/10.1016/j.epsl.2011.09.045

Private attachment

11 epsl 312, 237–242 cottenier.pdf

Crystal structure prediction for iron as inner core material in the Earth and exoplanets

wim — Tue, 28 Aug 2012 06:44:57 +0000

S. Cottenier, M.I.J. Probert, J. Jaeken, T. Van Hoolst, A. Rivoldini, M. Waroquier

Poster

Conference / event / venue

19th wien2k Workshop

Waseda University, Tokyo, Japan

Monday, 3 September, 2012 to Friday, 7 September, 2012

Conference reference

19th WIEN2k WORKSHOP

Crystalline Fe under TPa pressures: simple or complex?

wim — Mon, 17 Oct 2011 13:33:53 +0000

S. Cottenier, M.I.J. Probert, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Psi-k Conference

Berlin, Germany

Sunday, 12 September, 2010 to Thursday, 16 September, 2010

Abstract

Psi-k-2010-abstract-Fe-at-TPa-pressure.pdf

Conference reference

Psi-k Conference 2010