Foppa, Lucas and Matthias Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups.

MPG.PuRe

pre-print

Working Paper

Kokott, Sebastian, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler and Volker Blum: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.

MPG.PuRe

pre-print

2023

Working Paper

Boley, Mario, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa and Matthias Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.

MPG.PuRe

pre-print

Working Paper

Foppa, Lucas and Matthias Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance.

MPG.PuRe

pre-print

Working Paper

Lu, Shuaihua, Luca M. Ghiringhelli, Christian Carbogno, Jinlan Wang and Matthias Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials.

MPG.PuRe

pre-print

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

2022

Working Paper

Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Andris Gulans, François Gygi, John M. Herbert, Sebastian Kokott, Thomas D. Kühne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schütt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W.-Z. Yu and Danny Perez: Roadmap on Electronic Structure Codes in the Exascale Era.

MPG.PuRe

pre-print

2021

Working Paper

Boley, Mario and Matthias Scheffler: Learning Rules for Materials Properties and Functions.

MPG.PuRe

pre-print

2019

Working Paper

Kloppenburg, Jan, Lydia Nemec, Björn Lange, Matthias Scheffler and Volker Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search.

MPG.PuRe

pre-print

Working Paper

Mazheika, Aliaksei, Yanggang Wang, Rosendo Valero, Luca M. Ghiringhelli, Francesc Vines, Francesc Illas, Sergey V. Levchenko and Matthias Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces.

MPG.PuRe

pre-print

2018

Working Paper

Acosta, Carlos Mera, Runhai Ouyang, Adalberto Fazzio, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing.

MPG.PuRe

pre-print

2016

Working Paper

Ghiringhelli, Luca M., Christian Carbogno, Sergey V. Levchenko, Fawzi Roberto Mohamed, Georg Huhs, Martin Lüders, Micael Oliveira and Matthias Scheffler: Towards a Common Format for Computational Materials Science Data.

MPG.PuRe

Full

Working Paper

Nieminen, R.M., S. Bonella, L. Drury, Matthias Scheffler and E. Molinari: Three European Centers of Excellence in Computational Science.

MPG.PuRe

publisher-version

Issue (1)

2007

Issue

Scheffler, Matthias and Wolf-Dieter Schneider: Focus on Advances in Surface and Interface Science.

MPG.PuRe

DOI

Editorial (1)

2023

Editorial

Ghiringhelli, Luca M., Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Ádám Fekete, James Kermode, Christoph T. Koch, Markus Kühbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ron Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Jörg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Wöll and Matthias Scheffler: Shared Metadata for Data-Centric Materials Science.

MPG.PuRe

DOI

pre-print

publisher-version

Preprint (1)

2024

Preprint

Bauer, Stefan, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C.Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Adam Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jorg Neugebauer, Thomas A.R. Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, Ulf Saalmann, Alaukik Saxena, Luigi Sbailo, Matthias Scheffler, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R.Patrick Xian, Yi Yao and Meng Zhao: Roadmap on Data-Centric Materials Science.

MPG.PuRe

pre-print