Publications of Matthias Scheffler

Full

Journal Article

Moerman, Evgeny, Alejandro Gallo, Andreas Irmler, Tobias Schäfer, Felix Hummel, Andreas Grüneis and Matthias Scheffler: Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit.

MPG.PuRe

Journal Article

Moerman, Evgeny, Henrique Miranda, Alejandro Gallo, Andreas Irmler, Tobias Schäfer, Felix Hummel, Manuel Engel, Georg Kresse, Matthias Scheffler and Andreas Grüneis: Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids.

MPG.PuRe

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

2024

Journal Article

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, Zongrui Pei, Thomas Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailo, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R.Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao and Matthias Scheffler: Roadmap on data-centric materials science.

MPG.PuRe

Journal Article

Bi, Sheng, Christian Carbogno, Igor Ying Zhang and Matthias Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.

MPG.PuRe

Journal Article

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

Journal Article

Miyazaki, Ray, Kendra S. Belthle, Harun Tüysüz, Lucas Foppa and Matthias Scheffler: Materials Genes of CO₂ Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data.

MPG.PuRe

Journal Article

Miyazaki, Ray, Somayeh Faraji, Sergey V. Levchenko, Lucas Foppa and Matthias Scheffler: Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C₂H₂ and C₂H₄ on transition-metal surfaces.

MPG.PuRe

Journal Article

Quan, Jingkai, Christian Carbogno and Matthias Scheffler: Carrier Mobility of Strongly Anharmonic Materials from First Principles.

MPG.PuRe

2023

Journal Article

Dean, James, Matthias Scheffler, Thomas Purcell, Sergey V. Barabash, Rahul Bhowmik and Timur Bazhirov: Interpretable Machine Learning for Materials Design.

MPG.PuRe

Journal Article

Foppa, Lucas, Rüther Frederik, Michael Geske, Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, Frank Rosowski, Robert Schlögl and Annette Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation.

MPG.PuRe

Journal Article

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, François Gygi, Andris Gulans, 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

Journal Article

Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.

MPG.PuRe

Journal Article

Knoop, Florian, Matthias Scheffler and Christian Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation.

MPG.PuRe

Journal Article

Langer, Marcel Florin, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp: Heat flux for semilocal machine-learning potentials.

MPG.PuRe

Journal Article

Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.

MPG.PuRe

Journal Article

Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence.

MPG.PuRe

2022

Journal Article

Bowker, Michael, Serena DeBeer, Nicholas F. Dummer, Graham J. Hutchings, Matthias Scheffler, Ferdi Schüth, Stuart H. Taylor and Harun Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).

MPG.PuRe

Journal Article

Bowker, Michael, Serena DeBeer, Nicholas F. Dummer, Graham J. Hutchings, Matthias Scheffler, Ferdi Schüth, Stuart H. Taylor and Harun Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).

MPG.PuRe