Parallel FP-LAPW for distributed-memory machines. - Renate Dohmen; Jakob Pichlmeier; Max Petersen; Frank Wagner; Matthias Scheffler (Comput. Sci. Eng., 2001)

Surface knowledge: toward a predictive theory of materials. - Peter Kratzer; Matthias Scheffler (Comput. Sci. Eng., 2001)

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)

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)

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)

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)

FHI-gap: A GW 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)

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)

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)

Obituary for Walter Kohn (1923-2016). - Karlheinz Schwarz; Lu J. Sham; Ann E. Mattsson; Matthias Scheffler (Comput., 2016)

Lattice dynamics calculations based on density-functional perturbation theory in real space. - Honghui Shang; Christian Carbogno; Patrick Rinke; Matthias Scheffler (Comput. Phys. Commun., 2017)

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; et al. (J. Chem. Inf. Model., 2018)

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; et al. (PARCO, 2019)

Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. - Sergey V. Levchenko; Matthias Scheffler (Comput. Phys. Commun., 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)

FHI-vibes: _Ab Initio_ Vibrational Simulations. - Florian Knoop; Thomas A. r. Purcell; Matthias Scheffler; Christian Carbogno (J. Open Source Softw., 2020)

GIMS: Graphical Interface for Materials Simulations. - Sebastian Kokott; Iker Hurtado; Christian Vorwerk; Claudia Draxl; Volker Blum; Matthias Scheffler (J. Open Source Softw., 2021)

TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. - Benjamin Regler; Matthias Scheffler; Luca M. Ghiringhelli (Data Min. Knowl. Discov., 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)

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)

Heat flux for semi-local machine-learning potentials. - Marcel F. Langer; Florian Knoop; Christian Carbogno; Matthias Scheffler; Matthias Rupp (CoRR, 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)

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)

Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis. - Akhil S. Nair; Lucas Foppa; Matthias Scheffler (CoRR, 2024)

A high-performance and portable implementation of the SISSO method for CPUs and GPUs. - Sebastian Eibl; Yi Yao; Matthias Scheffler; Markus Rampp; Luca M. Ghiringhelli; Thomas A. r. Purcell (CoRR, 2025)