Matthias Scheffler

According to our database, Matthias Scheffler authored at least 23 papers between 2001 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning.

Kisung Kang, Thomas A. r. Purcell, Christian Carbogno, Matthias Scheffler

CoRR, 2024

2023

From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery.

Mario Boley, Felix Luong, Simon Teshuva, Daniel F. Schmidt, Lucas Foppa, Matthias Scheffler

CoRR, 2023

Heat flux for semi-local machine-learning potentials.

Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp

CoRR, 2023

2022

SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.

Thomas A. r. Purcell, Matthias Scheffler, Christian Carbogno, Luca M. Ghiringhelli

J. Open Source Softw., 2022

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.

Evgeny Moerman, Felix Hummel, Andreas Grüneis, Andreas Irmler, Matthias Scheffler

J. Open Source Softw., 2022

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

Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli

Data Min. Knowl. Discov., 2022

2021

GIMS: Graphical Interface for Materials Simulations.

Sebastian Kokott, Iker Hurtado, Christian Vorwerk, Claudia Draxl, Volker Blum, Matthias Scheffler

J. Open Source Softw., 2021

2020

FHI-vibes: _Ab Initio_ Vibrational Simulations.

Florian Knoop, Thomas A. r. Purcell, Matthias Scheffler, Christian Carbogno

J. Open Source Softw., 2020

2019

Optimizations of the eigensolvers in the ELPA library.

Pavel Kus, Andreas Marek, Simone S. Köcher, Hagen-Henrik Kowalski, Christian Carbogno, Christoph Scheurer, Karsten Reuter, Matthias Scheffler, Hermann Lederer

Parallel Comput., 2019

Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations.

Sergey V. Levchenko, Matthias Scheffler

Comput. Phys. Commun., 2019

ELPA: A Parallel Solver for the Generalized Eigenvalue Problem.

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

Proceedings of the Parallel Computing: Technology Trends, 2019

2018

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

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

J. Chem. Inf. Model., 2018

2017

Lattice dynamics calculations based on density-functional perturbation theory in real space.

Honghui Shang, Christian Carbogno, Patrick Rinke, Matthias Scheffler

Comput. Phys. Commun., 2017

2016

Obituary for Walter Kohn (1923-2016).

Karlheinz Schwarz, Lu J. Sham, Ann E. Mattsson, Matthias Scheffler

Comput., 2016

2015

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.

Sergey V. Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler

Comput. Phys. Commun., 2015

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.

Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler

Comput. Phys. Commun., 2015

2013

FHI-gap: A <i>GW</i> code based on the all-electron augmented plane wave method.

Hong Jiang, Ricardo I. Gómez-Abal, Xin-Zheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, Matthias Scheffler

Comput. Phys. Commun., 2013

2009

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions.

Ville Havu, Volker Blum, Paula Havu, Matthias Scheffler

J. Comput. Phys., 2009

Ab initio molecular simulations with numeric atom-centered orbitals.

Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, Matthias Scheffler

Comput. Phys. Commun., 2009

2007

Dielectric anisotropy in the GW space-time method.

Christoph Freysoldt, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, R. W. Godby, Matthias Scheffler

Comput. Phys. Commun., 2007

2005

Exact-exchange calculations of the electronic structure of AlN, GaN and InN.

Abdallah Qteish, Abdullah Al-Sharif, M. Fuchs, Matthias Scheffler, Sixten Boeck, Jörg Neugebauer

Comput. Phys. Commun., 2005

2001

Surface knowledge: toward a predictive theory of materials.

Peter Kratzer, Matthias Scheffler

Comput. Sci. Eng., 2001

Parallel FP-LAPW for distributed-memory machines.

Renate Dohmen, Jakob Pichlmeier, Max Petersen, Frank Wagner, Matthias Scheffler

Comput. Sci. Eng., 2001