S
Sven Lubeck
Researcher at Humboldt University of Berlin
Publications - 5
Citations - 1151
Sven Lubeck is an academic researcher from Humboldt University of Berlin. The author has contributed to research in topics: Basis (linear algebra) & Set (abstract data type). The author has an hindex of 2, co-authored 3 publications receiving 850 citations.
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Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere,Gustav Bihlmayer,Torbjörn Björkman,Torbjörn Björkman,Peter Blaha,Stefan Blügel,Volker Blum,Damien Caliste,Ivano E. Castelli,Stewart J. Clark,Andrea Dal Corso,Stefano de Gironcoli,Thierry Deutsch,J. K. Dewhurst,Igor Di Marco,Claudia Draxl,Claudia Draxl,Marcin Dulak,Olle Eriksson,José A. Flores-Livas,Kevin F. Garrity,Luigi Genovese,Paolo Giannozzi,Matteo Giantomassi,Stefan Goedecker,Xavier Gonze,Oscar Grånäs,Oscar Grånäs,E. K. U. Gross,Andris Gulans,Andris Gulans,Francois Gygi,D. R. Hamann,P. J. Hasnip,Natalie Holzwarth,Diana Iusan,Dominik B. Jochym,F. Jollet,Daniel M. Jones,Georg Kresse,Klaus Koepernik,Klaus Koepernik,Emine Kucukbenli,Emine Kucukbenli,Yaroslav Kvashnin,Inka L. M. Locht,Inka L. M. Locht,Sven Lubeck,Martijn Marsman,Nicola Marzari,Ulrike Nitzsche,Lars Nordström,Taisuke Ozaki,Lorenzo Paulatto,Chris J. Pickard,Ward Poelmans,Matt Probert,Keith Refson,Keith Refson,Manuel Richter,Manuel Richter,Gian-Marco Rignanese,Santanu Saha,Matthias Scheffler,Matthias Scheffler,Martin Schlipf,Karlheinz Schwarz,Sangeeta Sharma,Francesca Tavazza,Patrik Thunström,Alexandre Tkatchenko,Alexandre Tkatchenko,Marc Torrent,David Vanderbilt,Michiel van Setten,Veronique Van Speybroeck,John M. Wills,Jonathan R. Yates,Guo-Xu Zhang,Stefaan Cottenier +79 more
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Posted Content
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno,Kristian Sommer Thygesen,Björn Bieniek,Claudia Draxl,Claudia Draxl,Luca M. Ghiringhelli,Andris Gulans,Oliver T. Hofmann,Karsten Wedel Jacobsen,Sven Lubeck,Jens Jørgen Mortensen,Mikkel Strange,Elisabeth Wruss,Matthias Scheffler +13 more
TL;DR: A simple, analytical model is proposed for the estimation of the errors associated with the basis-set incompleteness and is cross-validated using ternary systems obtained from the Novel Materials Discovery Repository and discusses how this approach enables the comparison of the heterogeneous data present in computational materials databases.
Journal Article
Quality Control of Numerical Settings for DFT Calculations and Materials Databases
Christian Carbogno,Kristian Sommer Thygesen,Björn Bieniek,Claudia Draxl,Luca M. Ghiringhelli,Andris Gulans,Oliver T. Hofmann,Karsten Wedel Jacobsen,Sven Lubeck,Jens Jørgen Mortensen,Mikkel Strange,Elisabeth Wruss,Matthias Scheffler +12 more
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard,Christian Carbogno,Luca M. Ghiringhelli,Sven Lubeck,Matthias Scheffler,Claudia Draxl +5 more
TL;DR: In this paper , a quantile-random-forest model is used to estimate the total energy correction with respect to a fully converged calculation as a function of the basis set size.
Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
TL;DR: In this paper , a second-variational scheme is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations, where Kohn-Sham functions obtained in a scalar-relativistic calculation are employed as a new basis for the spinorbit-coupled problem.