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)

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. - Thomas Auckenthaler; Volker Blum; Hans-Joachim Bungartz; Thomas Huckle; Rainer Johanni; Lukas Krämer; Bruno Lang; Hermann Lederer; Paul R. Willems (Parallel Comput., 2011)

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)

First-Principles Molecular Structure Search with a Genetic Algorithm. - Adriana Supady; Volker Blum; Carsten Baldauf (J. Chem. Inf. Model., 2015)

ELSI: A unified software interface for Kohn-Sham electronic structure solvers. - Victor Wen-zhe Yu; Fabiano Corsetti; Alberto García; William P. Huhn; Mathias Jacquelin; Weile Jia; Björn Lange; Lin Lin 001; Jianfeng Lu 001; Wenhui Mi; Ali Seifitokaldani; Álvaro Vázquez-Mayagoitia; et al. (Comput. Phys. Commun., 2018)

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions. - William P. Huhn; Björn Lange; Victor Wen-zhe Yu; Mina Yoon; Volker Blum (Comput. Phys. Commun., 2020)

ELSI - An open infrastructure for electronic structure solvers. - Victor Wen-zhe Yu; Carmen Campos; William Dawson; Alberto García; Ville Havu; Ben Hourahine; William P. Huhn; Mathias Jacquelin; Weile Jia; Murat Keçeli; Raul Laasner; Yingzhou Li; et al. (Comput. Phys. Commun., 2020)

MatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination. - Raul Laasner; Xiaochen Du; Aditya Tanikanti; Connor Clayton; Marco Govoni; Giulia Galli; Matti Ropo; Volker Blum (J. Open Source Softw., 2020)

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems. - Victor Wen-zhe Yu; Jonathan Moussa; Pavel Kus; Andreas Marek; Peter Messmer; Mina Yoon; Hermann Lederer; Volker Blum (Comput. Phys. Commun., 2021)

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

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. - Pavel V. Stishenko; Thomas W. Keal; Scott M. Woodley; Volker Blum; Benjamin Hourahine; Reinhard Johann Maurer; Andrew J. Logsdail (J. Open Source Softw., 2023)

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics. - Iuliia Mandzhieva; Franziska Theiss; Xingtao He; Adam Ortmeier; Anuja Koirala; Stephen J. McBride; Stephen J. Devience; Matthew S. Rosen; Volker Blum; Thomas Theis (J. Chem. Inf. Model., 2025)