Andreas Irmler

I am a theoretical physicist specializing in computational materials science. My research develops highly accurate ab initio methods—particularly coupled cluster approaches—for large-scale applications.

I focus on distributed tensor contraction algorithms that enable these methods to scale efficiently. As a core developer of cc4s, a modular coupled-cluster code built on the Cyclops Tensor Framework (ctf), I work at the intersection of quantum chemistry and high-performance computing. I have also contributed to ctf itself and co-developed atrip, a standalone massively parallel implementation of the perturbative triples correction.

Selected Publications

Irmler, A. et al., J. Chem. Theory Comput. 14, 4567 (2018)
DOI:10.1021/acs.jctc.8b00122
Irmler, A. et al., Phys. Rev. Lett. 123, 156401 (2019)
DOI:10.1103/PhysRevLett.123.156401
Irmler, A., et al., Euro-Par 2023. Lecture Notes in Computer Science, vol 14100 (2023)
DOI:10.1007/978-3-031-39698-4_48
Schäfer, T., Irmler, A. et al., Nat Commun, 16, 9108 (2025)
DOI:10.1038/s41467-025-64104-8

Professional Experience

Postdoctoral Researcher

TU Wien | Vienna, Austria
March 2018 – Present

PhD Researcher

University of Konstanz | Konstanz, Germany
March 2013 – February 2018