Matthias Scheffler

28 papers Journal 27Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
A high-performance and portable implementation of the SISSO method for CPUs and GPUs.
CoRR
Sebastian Eibl, Yi Yao, Matthias Scheffler, Markus Rampp, Luca M. Ghiringhelli, Thomas A. R. Purcell
2025 J jnl
A high-performance and portable implementation of the SISSO method for CPUs and GPUs.
Mach. Learn. Sci. Technol.
Sebastian Eibl, Yi Yao, Matthias Scheffler, Markus Rampp, Luca M. Ghiringhelli, Thomas A. R. Purcell
2024 J jnl
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning.
CoRR
Kisung Kang, Thomas A. R. Purcell, Christian Carbogno, Matthias Scheffler
2024 J jnl
Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis.
CoRR
Akhil S. Nair, Lucas Foppa, Matthias Scheffler
2023 J jnl
From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.
CoRR
Mario Boley, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa, Matthias Scheffler
2023 J jnl
Heat flux for semi-local machine-learning potentials.
CoRR
Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
2022 J jnl
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
J. Open Source Softw.
Evgeny Moerman, Felix Hummel, Andreas Grüneis, Andreas Irmler, Matthias Scheffler
2022 J jnl
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.
J. Open Source Softw.
Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno, Luca M. Ghiringhelli
2022 J jnl
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.
Data Min. Knowl. Discov.
Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli
2021 J jnl
GIMS: Graphical Interface for Materials Simulations.
J. Open Source Softw.
Sebastian Kokott, Iker Hurtado, Christian Vorwerk, Claudia Draxl, Volker Blum, Matthias Scheffler
2020 J jnl
FHI-vibes: _Ab Initio_ Vibrational Simulations.
J. Open Source Softw.
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler, Christian Carbogno
2020 J jnl
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.
CoRR
Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli
2019 J jnl
Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations.
Comput. Phys. Commun.
Sergey V. Levchenko, Matthias Scheffler
2019 — conf
ELPA: A Parallel Solver for the Generalized Eigenvalue Problem.
PARCO
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
2019 J jnl
Optimizations of the eigensolvers in the ELPA library.
Parallel Comput.
Pavel Kus, Andreas Marek, Simone S. Köcher, Hagen-Henrik Kowalski, Christian Carbogno, Christoph Scheurer, Karsten Reuter, Matthias Scheffler, Hermann Lederer
2018 J jnl
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis.
J. Chem. Inf. Model.
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
2018 J jnl
Optimizations of the Eigensolvers in the ELPA Library.
CoRR
Pavel Kus, Andreas Marek, Simone S. Koecher, Hagen-Henrik Kowalski, Christian Carbogno, Christoph Scheurer, Karsten Reuter, Matthias Scheffler, Hermann Lederer
2017 J jnl
Lattice dynamics calculations based on density-functional perturbation theory in real space.
Comput. Phys. Commun.
Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler
2016 J jnl
Obituary for Walter Kohn (1923-2016).
Comput.
Karlheinz Schwarz, Lu J. Sham, Ann E. Mattsson, Matthias Scheffler
2015 J jnl
All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.
Comput. Phys. Commun.
Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler
2015 J jnl
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.
Comput. Phys. Commun.
Sergey V. Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler
2013 J jnl
FHI-gap: A
Comput. Phys. Commun.
Hong Jiang, Ricardo I. Gómez-Abal, Xin-Zheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, Matthias Scheffler
2009 J jnl
Ab initio molecular simulations with numeric atom-centered orbitals.
Comput. Phys. Commun.
Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, Matthias Scheffler
2009 J jnl
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions.
J. Comput. Phys.
Ville Havu, Volker Blum, Paula Havu, Matthias Scheffler
2007 J jnl
Dielectric anisotropy in the GW space-time method.
Comput. Phys. Commun.
Christoph Freysoldt, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, R. W. Godby, Matthias Scheffler
2005 J jnl
Exact-exchange calculations of the electronic structure of AlN, GaN and InN.
Comput. Phys. Commun.
Abdallah Qteish, Abdullah Al-Sharif, M. Fuchs, Matthias Scheffler, Sixten Boeck, Jörg Neugebauer
2001 J jnl
Parallel FP-LAPW for distributed-memory machines.
Comput. Sci. Eng.
Renate Dohmen, Jakob Pichlmeier, Max Petersen, Frank Wagner, Matthias Scheffler
2001 J jnl
Surface knowledge: toward a predictive theory of materials.
Comput. Sci. Eng.
Peter Kratzer, Matthias Scheffler