Publications of Daniel Speckhard

Journal Article (3)

2025
Journal Article
Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler and Claudia Draxl: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning.
MPG.PuRe
DOI
publisher-version
2024
Journal Article
Schintke, Florian, Khalid Belhajjame, Ninon De Mecquenem, David Frantz, Vanessa Emanuela Guarino, Marcus Hilbrich, Fabian Lehmann, Paolo Missier, Rebecca Sattler, Jan Arne Sparka, Daniel Speckhard, Hermann Stolte, Anh Duc Vu and Ulf Leser: Validity constraints for data analysis workflows.
MPG.PuRe
DOI
2021
Journal Article
Andersen, Casper W., Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Roberto Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu and Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.
MPG.PuRe
DOI
publisher-version

Talk (2)

2023
Talk
Speckhard, Daniel: Extrapolation of DFT Results to the Complete Basis Set Limit.
(NOMAD Workshop on Data-centric Cruising for New and Novel Materials, Mechanisms, and Insights, Kiel, Germany, Sep 2023).
MPG.PuRe
2022
Talk
Speckhard, Daniel: Extrapolation to Complete Basis-Set Limit in Density-Functional Theory by Quantile Random-Forest Models.
(NOMAD Meeting, Revealing New and Novel Materials, Mechanisms, and Insights (a Perspective), Potsdam, Germany, Oct 2022).
MPG.PuRe

Working Paper (1)

2023
Working Paper
Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler and Claudia Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models.
MPG.PuRe
pre-print
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