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Title: | How to verify the precision of density-functional-theory implementations via reproducible and universal workflows | Authors: | Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K. H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M. A. Petretto, Guido Pickard, Chris J. Poncé, Samuel Rignanese, Gian-Marco Rubel, Oleg Ruh, Thomas Sluydts, Michael VANPOUCKE, Danny E.P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni |
Issue Date: | 2023 | Publisher: | NATURE PORTFOLIO | Source: | Nature Reviews Physics, | Status: | Early view | Abstract: | Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals. | Notes: | Pizzi, G (corresponding author), Ecole Polytech Fed Lausanne EPFL, Theory & Simulat Mat THEOS, Lausanne, Switzerland.; Pizzi, G (corresponding author), Ecole Polytech Fed Lausanne EPFL, Natl Ctr Computat Design & Discovery Novel Mat MAR, Lausanne, Switzerland.; Pizzi, G (corresponding author), Paul Scherrer Inst PSI, Lab Mat Simulat LMS, Villigen, Switzerland. giovanni.pizzi@psi.ch |
Document URI: | http://hdl.handle.net/1942/41864 | e-ISSN: | 2522-5820 | DOI: | 10.1038/s42254-023-00655-3 | ISI #: | 001103174800001 | Rights: | Springer Nature Limited 2023 | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
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s42254-023-00655-3.pdf Restricted Access | Early view | 7.82 MB | Adobe PDF | View/Open Request a copy |
acwf-verification-2023-for-self-archival.pdf | Peer-reviewed author version | 9.89 MB | Adobe PDF | View/Open |
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