Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites

Author(s): Lucas Foppa, Thomas A. R. Purcell, Sergey V. Levchenko, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Physical Review Letters, Issue 129, 2025, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.129.055301

Interpretable machine learning for materials design

Author(s): James Dean, Matthias Scheffler, Thomas A. R. Purcell, Sergey V. Barabash, Rahul Bhowmik, Timur Bazhirov
Published in: Journal of Materials Research, Issue 38, 2023, Page(s) 4477-4496, ISSN 0884-2914
Publisher: Materials Research Society
DOI: 10.1557/s43578-023-01164-w

Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems

Author(s): Tonghao Shen, Zhenyu Zhu, Igor Ying Zhang, Matthias Scheffler
Published in: Journal of Chemical Theory and Computation, Issue 15, 2023, Page(s) 4721-4734, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b01294

Carrier mobility of strongly anharmonic materials from first principles

Author(s): Jingkai Quan, Christian Carbogno, Matthias Scheffler
Published in: Physical Review B, Issue 110, 2024, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.110.235202

"All-electron periodic <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:mrow><mml:msub><mml:mi>G</mml:mi><mml:mn>0</mml:mn></mml:msub><mml:msub><mml:mi>W</mml:mi><mml:mn>0</mml:mn></mml:msub></mml:mrow></mml:math> implementation with numerical atomic orbital basis functions: Algorithm and benchmarks"

Author(s): Xinguo Ren, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum, Matthias Scheffler
Published in: Physical Review Materials, Issue 5, 2021, ISSN 2475-9953
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevmaterials.5.013807

<i>Ab initio</i> Green-Kubo simulations of heat transport in solids: Method and implementation

Author(s): Florian Knoop, Matthias Scheffler, Christian Carbogno
Published in: Physical Review B, Issue 107, 2023, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.107.224304

Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

Author(s): Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli, Christian Carbogno
Published in: npj Computational Materials, Issue 9, 2023, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41524-023-01063-y

Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures

Author(s): Marios Zacharias, Matthias Scheffler, Christian Carbogno
Published in: Physical Review B, Issue 102, 2020, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.102.045126

The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding

Author(s): Luigi Sbailò, Ádám Fekete, Luca M. Ghiringhelli, Matthias Scheffler
Published in: npj Computational Materials, Issue 8, 2024, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41524-022-00935-z

Recent advances in the SISSO method and their implementation in the SISSO++ code

Author(s): Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli
Published in: The Journal of Chemical Physics, Issue 159, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0156620

Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit

Author(s): Evgeny Moerman, Alejandro Gallo, Andreas Irmler, Tobias Schäfer, Felix Hummel, Andreas Grüneis, Matthias Scheffler
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, Page(s) 1865-1878, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.4c01451

FHI-vibes: Ab Initio Vibrational Simulations

Author(s): Florian Knoop, Thomas Purcell, Matthias Scheffler, Christian Carbogno
Published in: Journal of Open Source Software, Issue 5, 2020, Page(s) 2671, ISSN 2475-9066
Publisher: The Open Journal
DOI: 10.21105/joss.02671

Shared metadata for data-centric materials science

Author(s): Luca M. Ghiringhelli, 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, Ronald E. Miller, Berk Onat, Pasquale Pavo
Published in: Scientific Data, Issue 10, 2023, ISSN 2052-4463
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41597-023-02501-8

Heat flux for semilocal machine-learning potentials

Author(s): Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
Published in: Physical Review B, Issue 108, 2023, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.108.l100302

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Author(s): Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliard
Published in: Physical Chemistry Chemical Physics, Issue 24, 2024, Page(s) 28700-28781, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp02827a

Interface to high-performance periodic coupled-clustertheory calculations with atom-centered, localized basisfunctions

Author(s): Evgeny Moerman, Felix Hummel, Andreas Grüneis, Andreas Irmler, Matthias Scheffler
Published in: Journal of Open Source Software, Issue 7, 2022, Page(s) 4040, ISSN 2475-9066
Publisher: The Open Journal
DOI: 10.21105/joss.04040

Identifying domains of applicability of machine learning models for materials science

Author(s): Christopher Sutton, Mario Boley, Luca M. Ghiringhelli, Matthias Rupp, Jilles Vreeken, Matthias Scheffler
Published in: Nature Communications, Issue 11, 2022, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-17112-9

OPTIMADE, an API for exchanging materials data

Author(s): Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi 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, Cla
Published in: Scientific Data, Issue 8, 2022, ISSN 2052-4463
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41597-021-00974-z

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework

Author(s): Sheng Bi, Christian Carbogno, Igor Ying Zhang, Matthias Scheffler
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0178075

SISSO++: A C++ Implementation of the Sure-IndependenceScreening and Sparsifying Operator Approach

Author(s): Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno, Luca M. Ghiringhelli
Published in: Journal of Open Source Software, Issue 7, 2022, Page(s) 3960, ISSN 2475-9066
Publisher: The Open Journal
DOI: 10.21105/joss.03960

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Author(s): Guo-Xu Zhang, Anthony M Reilly, Alexandre Tkatchenko, Matthias Scheffler
Published in: New Journal of Physics, Issue 20, 2020, Page(s) 063020, ISSN 1367-2630
Publisher: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aac7f0

Numerical quality control for DFT-based materials databases

Author(s): Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Published in: npj Computational Materials, Issue 8, 2022, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/s41524-022-00744-4

TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions

Author(s): Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Data Mining and Knowledge Discovery, Issue 36, 2022, Page(s) 1815-1864, ISSN 1384-5810
Publisher: Kluwer Academic Publishers
DOI: 10.1007/s10618-022-00847-y

Extrapolation to the complete basis-set limit in density-functional theory using statistical learning

Author(s): Daniel T. Speckhard, Christian Carbogno, Luca M. Ghiringhelli, Sven Lubeck, Matthias Scheffler, Claudia Draxl
Published in: Physical Review Materials, Issue 9, 2025, ISSN 2475-9953
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevmaterials.9.013801

AI guided workflows for efficiently screening the materials space

Author(s): Matthias Scheffler
Published in: Coshare Science, Issue 2, 2024, Page(s) 1-18, ISSN 3006-8045
Publisher: Coshare Academic Press Company Limited
DOI: 10.61109/cs.202403.129

FAIR data enabling new horizons for materials research

Author(s): Matthias Scheffler, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll, Claudia Draxl
Published in: Nature, Issue 604, 2022, Page(s) 635-642, ISSN 0028-0836
Publisher: Nature Publishing Group
DOI: 10.1038/s41586-022-04501-x

Beyond Scaling Relations for the Description of Catalytic Materials

Author(s): Mie Andersen, Sergey V. Levchenko, Matthias Scheffler, Karsten Reuter
Published in: ACS Catalysis, Issue 9/4, 2019, Page(s) 2752-2759, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.8b04478

NOMAD: The FAIR concept for big data-driven materials science

Author(s): Claudia Draxl, Matthias Scheffler
Published in: MRS Bulletin, Issue 43/9, 2018, Page(s) 676-682, ISSN 0883-7694
Publisher: Materials Research Society
DOI: 10.1557/mrs.2018.208

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

Author(s): Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Physical Review Materials, Issue 2/8, 2018, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.2.083802

Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature

Author(s): Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu, Philipp Gruene, Jonathan T. Lyon, David M. Rayner, André Fielicke, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Physical Review Materials, Issue 3/1, 2019, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.3.016002

Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO

Author(s): Runhai Ouyang, Emre Ahmetcik, Christian Carbogno, Matthias Scheffler, Luca M Ghiringhelli
Published in: Journal of Physics: Materials, Issue 2/2, 2019, Page(s) 024002, ISSN 2515-7639
Publisher: IOP Publishing
DOI: 10.1088/2515-7639/ab077b

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

Author(s): Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
Published in: npj Computational Materials, Issue 5/1, 2019, ISSN 2057-3960
Publisher: Nature Research, Springer Nature
DOI: 10.1038/s41524-019-0239-3

Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

Author(s): Igor Ying Zhang, Andrew J Logsdail, Xinguo Ren, Sergey V Levchenko, Luca Ghiringhelli, Matthias Scheffler
Published in: New Journal of Physics, Issue 21/1, 2019, Page(s) 013025, ISSN 1367-2630
Publisher: Institute of Physics Publishing
DOI: 10.1088/1367-2630/aaf751

New tolerance factor to predict the stability of perovskite oxides and halides

Author(s): Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, Matthias Scheffler
Published in: Science Advances, Issue 5/2, 2019, Page(s) eaav0693, ISSN 2375-2548
Publisher: American Association for the Advancement of Science
DOI: 10.1126/sciadv.aav0693

(Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature

Author(s): Diego Guedes-Sobrinho, Weiqi Wang, Ian P. Hamilton, Juarez L. F. Da Silva, Luca M. Ghiringhelli
Published in: The Journal of Physical Chemistry Letters, Issue 10/3, 2019, Page(s) 685-692, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.8b03397

Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites

Author(s): Guohua Cao, Runhai Ouyang, Luca M. Ghiringhelli, Matthias Scheffler, Huijun Liu, Christian Carbogno, Zhenyu Zhang
Published in: Physical Review Materials, Issue 4/3, 2020, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.4.034204

Determining surface phase diagrams including anharmonic effects

Author(s): Yuanyuan Zhou, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Physical Review B, Issue 100/17, 2019, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.100.174106

Electron-phonon coupling in d -electron solids: A temperature-dependent study of rutile Ti O 2 by first-principles theory and two-photon photoemission

Author(s): Honghui Shang, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, Hrvoje Petek
Published in: Physical Review Research, Issue 1/3, 2019, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.1.033153

Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects

Author(s): Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz, Christian Carbogno, Dominik Ernst, Holger Fehske, Yasunori Futamura, Martin Galgon, Georg Hager, Sarah Huber, Thomas Huckle, Akihiro Ida, Akira Imakura, Masatoshi Kawai, Simone Köcher, Moritz Kreutzer, Pavel Kus, Bruno Lang, Hermann Lederer, Valeriy Manin, Andreas Marek, Kengo Nakajima, Lydia Nemec, Karsten Reuter, Michael Rippl, Melven R
Published in: Japan Journal of Industrial and Applied Mathematics, Issue 36/2, 2019, Page(s) 699-717, ISSN 0916-7005
Publisher: Kinokuniya Co., Ltd.
DOI: 10.1007/s13160-019-00360-8

Step-flow growth in homoepitaxy of β -Ga 2 O 3 (100)—The influence of the miscut direction and faceting

Author(s): R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S. V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, M. Albrecht
Published in: APL Materials, Issue 7/2, 2019, Page(s) 022515, ISSN 2166-532X
Publisher: American Institute of Physics
DOI: 10.1063/1.5054943

Parametrically constrained geometry relaxations for high-throughput materials science

Author(s): Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks, Stefano Curtarolo, Matthias Scheffler, Christian Carbogno
Published in: npj Computational Materials, Issue 5/1, 2019, ISSN 2057-3960
Publisher: Elsevier
DOI: 10.1038/s41524-019-0254-4

The NOMAD laboratory: from data sharing to artificial intelligence

Author(s): Claudia Draxl, Matthias Scheffler
Published in: Journal of Physics: Materials, Issue 2/3, 2019, Page(s) 036001, ISSN 2515-7639
Publisher: IOP Publishing
DOI: 10.1088/2515-7639/ab13bb

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

Author(s): Florian Belviso, Victor E. P. Claerbout, Aleix Comas-Vives, Naresh S. Dalal, Feng-Ren Fan, Alessio Filippetti, Vincenzo Fiorentini, Lucas Foppa, Cesare Franchini, Benjamin Geisler, Luca M. Ghiringhelli, Axel Groß, Shunbo Hu, Jorge Íñiguez, Steven Kaai Kauwe, Janice L. Musfeldt, Paolo Nicolini, Rossitza Pentcheva, Tomas Polcar, Wei Ren, Fabio Ricci, Francesco Ricci, Huseyin Sener Sen, Jonathan M
Published in: Inorganic Chemistry, Issue 58/22, 2019, Page(s) 14939-14980, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.9b01785

AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

Author(s): Corey Oses, Eric Gossett, David Hicks, Frisco Rose, Michael J. Mehl, Eric Perim, Ichiro Takeuchi, Stefano Sanvito, Matthias Scheffler, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo
Published in: Journal of Chemical Information and Modeling, Issue 58/12, 2018, Page(s) 2477-2490, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.8b00393

Insightful classification of crystal structures using deep learning

Author(s): Angelo Ziletti, Devinder Kumar, Matthias Scheffler, Luca M. Ghiringhelli
Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-018-05169-6

Optimizations of the eigensolvers in the ELPA library

Author(s): P. Kůs, A. Marek, S.S. Köcher, H.-H. Kowalski, C. Carbogno, Ch. Scheurer, K. Reuter, M. Scheffler, H. Lederer
Published in: Parallel Computing, Issue 85, 2019, Page(s) 167-177, ISSN 0167-8191
Publisher: Elsevier BV
DOI: 10.1016/j.parco.2019.04.003

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms

Author(s): Sebastian Kokott, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler, Volker Blum
Published in: The Journal of Chemical Physics, Issue 161, 2025, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0208103

Roadmap on Machine learning in electronic structure

Author(s): H J Kulik, T Hammerschmidt, J Schmidt, S Botti, M A L Marques, M Boley, M Scheffler, M Todorović, P Rinke, C Oses, A Smolyanyuk, S Curtarolo, A Tkatchenko, A P Bartók, S Manzhos, M Ihara, T Carrington, J Behler, O Isayev, M Veit, A Grisafi, J Nigam, M Ceriotti, K T Schütt, J Westermayr, M Gastegger, R J Maurer, B Kalita, K Burke, R Nagai, R Akashi, O Sugino, J Hermann, F Noé, S Pilati, C Draxl
Published in: Electronic Structure, Issue 4, 2023, Page(s) 023004, ISSN 2516-1075
Publisher: IOP Publishing
DOI: 10.1088/2516-1075/ac572f

Anharmonicity in Thermal Insulators: An Analysis from First Principles

Author(s): Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno
Published in: Physical Review Letters, Issue 130, 2025, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.130.236301

Roadmap on data-centric materials science

Author(s): Stefan Bauer, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C Richard A Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Ádám 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 T. Koch, Sebasti
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 32, 2024, Page(s) 063301, ISSN 0965-0393
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-651x/ad4d0d

Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids

Author(s): Evgeny Moerman, Henrique Miranda, Alejandro Gallo, Andreas Irmler, Tobias Schäfer, Felix Hummel, Manuel Engel, Georg Kresse, Matthias Scheffler, Andreas Grüneis
Published in: Physical Review B, Issue 111, 2025, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevb.111.l121202

Anharmonicity measure for materials

Author(s): Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno
Published in: Physical Review Materials, Issue 4, 2020, ISSN 2475-9953
Publisher: American Physical Society (APS)
DOI: 10.1103/physrevmaterials.4.083809

Atomate2: Modular workflows for materials science

Author(s): Alex Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, Kevin Beck, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, Xin Chen, Yuan Chiang, Daryl Chrzan, Jacob Clary, Orion Cohen, Christina Ertural, Max Gallant, Janine George, Sophie Gerits, Rhys Goodall, Rishabh Guha, Geoffroy Hautier, Matthew Horton, Aaron Kaplan, Ryan Kingsbury, Matthew Kuner, Bryant Li, Xavier Linn, Matthew McDermott, Rohith
Published in: 2025
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-tcr5h

On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials

Author(s): Shuaihua Lu, Luca M. Ghiringhelli, Christian Carbogno, Jinlan Wang, Matthias Scheffler
Published in: 2023
Publisher: IOP
DOI: 10.48550/arXiv.2309.00195

Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis

Author(s): Akhil S. Nair, Lucas Foppa, Matthias Scheffler
Published in: 2024
Publisher: Preprint
DOI: 10.48550/arxiv.2412.05947

Accelerating the training and improving the reliability of machine-learned interatomic potentials for strongly anharmonic materials through active learning

Author(s): Kisung Kang, Thomas A. R. Purcell, Christian Carbogno, Matthias Scheffler
Published in: 2024
Publisher: Preprint
DOI: 10.48550/arxiv.2409.11808

Roadmap on Advancements of the FHI-aims Software Package

Author(s): Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush, Sebastian Kokott, et al.
Published in: 2025
Publisher: IOP
DOI: 10.48550/arxiv.2505.00125

A high-performance and portable implementation of the SISSO method for CPUs and GPUs

Author(s): Sebastian Eibl, Yi Yao, Matthias Scheffler, Markus Rampp, Luca M. Ghiringhelli, Thomas A. R. Purcell
Published in: 2025
Publisher: IOP
DOI: 10.48550/arxiv.2502.20072

Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance

Author(s): Lucas Foppa, Matthias Scheffler
Published in: 2023
Publisher: Preprint
DOI: 10.48550/arxiv.2311.10381

ELPA: A Parallel Solver for the Generalized Eigenvalue Problem1

Author(s): null Bungartz Hans-Joachim, null Carbogno Christian, null Galgon Martin, null Huckle Thomas, null Köcher Simone, null Kowalski Hagen-Henrik, null Kus Pavel, null Lang Bruno, null Lederer Hermann, null Manin Valeriy, null Marek Andreas, null Reuter Karsten, null Rippl Michael, null Scheffler Matthias, null Scheurer Christoph
Published in: Advances in Parallel Computing, Parallel Computing: Technology Trends, 2025
Publisher: IOS Press
DOI: 10.3233/apc200095

Big Data-Driven Materials Science and Its FAIR Data Infrastructure

Author(s): Claudia Draxl, Matthias Scheffler
Published in: Handbook of Materials Modeling - Methods: Theory and Modeling, 2020, Page(s) 49-73, ISBN 978-3-319-44676-9
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-44677-6_104

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