Dr. Benjamin Schröder

Dr. Benjamin Schröder is a senior researcher at the Institute of Physical Chemistry at the University of Göttingen, responsible for computational infrastructure and software development.

Research Focus

Benjamin’s research focuses on the calculation of accurate (ro)vibrational spectra for molecules of varied sizes. His work combines:

• high-level electronic structure calculations
• construction of benchmark composite potential energy surfaces
• perturbational and variational solutions of the nuclear motion problem
• Active learning algorithms for constructing high-accuracy machine-learning interatomic potentials

Reliable potential energy surfaces form the foundation for quantitative theoretical studies across molecular science, with vibrational spectroscopy playing a dual role: not only does it rely on accurate PESs for predictive modeling, but it also provides one of the most stringent benchmarks for assessing their quality and the underlying electronic structure methods. This research therefore, has a large variety of applications ranging from combustion, atmospheric and astrochemistry to materials research and reaction dynamics.

Background

Benjamin completed his PhD at University of Göttingen under the supervision of Prof. Ricardo A. Mata. His thesis focused on high-accuracy composite potential energy surfaces for small linear molecules and the development of a variational code solving the nuclear Schrödinger equation in linear tetra atomic molecules using the Watson Hamiltonian. Following his doctorate, he spent two years as a postdoctoral researcher in the Institute of Theoretical Chemistry Stuttgart working with Prof. Guntram Rauhut, where he developed an incremental scheme for vibrational configuration interaction theory (iVCI) and implemented it into the Molpro program package. In 2022 he returned to Göttingen joining the BENCh graduate research school “Benchmark experiments for numerical quantum chemistry” working on subspace methods for vibrational problems and machine-learning interatomic potentials.

Academic Output

Benjamin has published 24 peer-reviewed papers, co-authored a book chapter on vibrational configuration interaction theory and has given 9 contributed talks at international conferences.

Professional Experience

• Senior Researcher (2026-present), Institute of Physical Chemistry, University of Göttingen
• Postdoctoral Researcher (2022-2025), Institute of Physical Chemistry, University of Göttingen
• Postdoctoral Researcher (2020-2021), Institute for Theoretical Chemistry, University of Stuttgart
• Research Assistant (2018-2022), Institute of Physical Chemistry, University of Göttingen
• Teaching Assistant (2008-2014), Institute of Physical Chemistry, University of Göttingen