Publications of Daniel Speckhard

Speckhard, D.; Carbogno, C.; Ghiringhelli, L. M.; Lubeck, S.; Scheffler, M.; Draxl, C.: Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025)

Schintke, F.; Belhajjame, K.; Mecquenem, N. D.; Frantz, D.; Guarino, V. E.; Hilbrich, M.; Lehmann, F.; Missier, P.; Sattler, R.; Sparka, J. A. et al.; Speckhard, D.; Stolte, H.; Vu, A. D.; Leser, U.: Validity constraints for data analysis workflows. Future Generation Computer Systems 157, pp. 82 - 97 (2024)

Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.; Mohamed, F. R.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; Yang, X.: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)

Speckhard, D.: 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 (2023)

Speckhard, D.: 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 (2022)

Speckhard, D.; Carbogno, C.; Ghiringhelli, L. M.; Lubeck, S.; Scheffler, M.; Draxl, C.: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)