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Matthias Scheffler
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2020 – today
- 2024
- [i5]Kisung Kang, Thomas A. r. Purcell, Christian Carbogno, Matthias Scheffler:
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning. CoRR abs/2409.11808 (2024) - 2023
- [i4]Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp:
Heat flux for semi-local machine-learning potentials. CoRR abs/2303.14434 (2023) - [i3]Mario Boley, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa, Matthias Scheffler:
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. CoRR abs/2311.15549 (2023) - 2022
- [j19]Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli:
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Min. Knowl. Discov. 36(5): 1815-1864 (2022) - [j18]Thomas A. r. Purcell, Matthias Scheffler, Christian Carbogno, Luca M. Ghiringhelli:
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach. J. Open Source Softw. 7(71): 3960 (2022) - [j17]Evgeny Moerman, Felix Hummel, Andreas Grüneis, Andreas Irmler, Matthias Scheffler:
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. J. Open Source Softw. 7(74): 4040 (2022) - 2021
- [j16]Sebastian Kokott, Iker Hurtado, Christian Vorwerk, Claudia Draxl, Volker Blum, Matthias Scheffler:
GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6(57): 2767 (2021) - 2020
- [j15]Florian Knoop, Thomas A. r. Purcell, Matthias Scheffler, Christian Carbogno:
FHI-vibes: _Ab Initio_ Vibrational Simulations. J. Open Source Softw. 5(55): 2671 (2020) - [i2]Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli:
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. CoRR abs/2001.11212 (2020)
2010 – 2019
- 2019
- [j14]Sergey V. Levchenko, Matthias Scheffler:
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Comput. Phys. Commun. 237: 42-46 (2019) - [j13]Pavel Kus, Andreas Marek, Simone S. Köcher, Hagen-Henrik Kowalski, Christian Carbogno, Christoph Scheurer, Karsten Reuter, Matthias Scheffler, Hermann Lederer:
Optimizations of the eigensolvers in the ELPA library. Parallel Comput. 85: 167-177 (2019) - [c1]Hans-Joachim Bungartz, Christian Carbogno, Martin Galgon, Thomas Huckle, Simone S. Köcher, Hagen-Henrik Kowalski, Pavel Kus, Bruno Lang, Hermann Lederer, Valeriy Manin, Andreas Marek, Karsten Reuter, Michael Rippl, Matthias Scheffler, Christoph Scheurer:
ELPA: A Parallel Solver for the Generalized Eigenvalue Problem. PARCO 2019: 647-668 - 2018
- [j12]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:
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model. 58(12): 2477-2490 (2018) - [i1]Pavel Kus, Andreas Marek, Simone S. Koecher, Hagen-Henrik Kowalski, Christian Carbogno, Christoph Scheurer, Karsten Reuter, Matthias Scheffler, Hermann Lederer:
Optimizations of the Eigensolvers in the ELPA Library. CoRR abs/1811.01277 (2018) - 2017
- [j11]Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler:
Lattice dynamics calculations based on density-functional perturbation theory in real space. Comput. Phys. Commun. 215: 26-46 (2017) - 2016
- [j10]Karlheinz Schwarz, Lu J. Sham, Ann E. Mattsson, Matthias Scheffler:
Obituary for Walter Kohn (1923-2016). Comput. 4(4): 40 (2016) - 2015
- [j9]Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler:
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Comput. Phys. Commun. 190: 33-50 (2015) - [j8]Sergey V. Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler:
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Comput. Phys. Commun. 192: 60-69 (2015) - 2013
- [j7]Hong Jiang, Ricardo I. Gómez-Abal, Xin-Zheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, Matthias Scheffler:
FHI-gap: A GW code based on the all-electron augmented plane wave method. Comput. Phys. Commun. 184(2): 348-366 (2013)
2000 – 2009
- 2009
- [j6]Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, Matthias Scheffler:
Ab initio molecular simulations with numeric atom-centered orbitals. Comput. Phys. Commun. 180(11): 2175-2196 (2009) - [j5]Ville Havu, Volker Blum, Paula Havu, Matthias Scheffler:
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions. J. Comput. Phys. 228(22): 8367-8379 (2009) - 2007
- [j4]Christoph Freysoldt, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, R. W. Godby, Matthias Scheffler:
Dielectric anisotropy in the GW space-time method. Comput. Phys. Commun. 176(1): 1-13 (2007) - 2005
- [j3]Abdallah Qteish, Abdullah Al-Sharif, M. Fuchs, Matthias Scheffler, Sixten Boeck, Jörg Neugebauer:
Exact-exchange calculations of the electronic structure of AlN, GaN and InN. Comput. Phys. Commun. 169(1-3): 28-31 (2005) - 2001
- [j2]Renate Dohmen, Jakob Pichlmeier, Max Petersen, Frank Wagner, Matthias Scheffler:
Parallel FP-LAPW for distributed-memory machines. Comput. Sci. Eng. 3(4): 18-29 (2001) - [j1]Peter Kratzer, Matthias Scheffler:
Surface knowledge: toward a predictive theory of materials. Comput. Sci. Eng. 3(6): 16-25 (2001)
Coauthor Index
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