Martin Schütz (chemist)

from Wikipedia, the free encyclopedia

Martin Schütz (born November 14, 1963 in Burgdorf BE ; † February 25, 2018 ) was a Swiss chemist ( theoretical chemistry , quantum chemistry ).

Schütz studied electrical engineering at the ETH Zurich in 1983/84 and from 1984 until his diploma in 1989 (diploma thesis with Samuel Leutwyler Laser spectroscopy and Monte Carlo simulations of molecular solvent clusters ) physical chemistry at the University of Bern , where he wrote a dissertation on vibronic in 1993 Effects in spectroscopy in solution clusters in physical chemistry with Samuel Leutwyler (Dissertation: Structures and Vibrations of Hydrate clusters with aromatic Chromophores ). The dissertation was still experimental, but then he turned to theory. In 1993/94 he was at the interdisciplinary project center for supercomputers at ETH Zurich. From 1994 was in the group of Björn O. Roos at Lund University . In 1996 at the SUP'EUR 96 (High Performance Computing in Europe on IBM Platforms) in Krakow with Roland Lindh he was awarded the SUP'Prize for their integral-direct, distributed-data parallel MP2 algorithm , i.e. an integral-direct, ( with distributed data) parallel algorithm for correlation methods using Møller – Plesset perturbation theory 2nd order (MP2). From 1997 he did research in the group of Hans-Joachim Werner at the University of Stuttgart . In 2001 he completed his habilitation in Stuttgart (habilitation thesis: Electron Correlation in Large Molecular Systems: From Integral-Direct to Linear Scaling Local Correlation Methods ) and became a university lecturer . In 2004 he was appointed professor for theoretical chemistry at the University of Regensburg . In 2016 he moved to the Humboldt University of Berlin as Professor of Theoretical Chemistry , becoming Joachim Sauer's successor . He died in 2018 as a result of a serious illness.

His research mainly focused on ab initio calculations of the electronic structure of extended molecules (local correlation methods), excited electronic states and intermolecular interactions. In Stuttgart, he succeeded in developing correlation methods that scaled linearly in the molecular size and that were based on the first local correlation methods by Peter Pulay from the 1980s. This work by Schütz in the early 2000s involves post-Hartree-Fock methods with coupled clusters and up to molecules with triple substitutions. They were previously limited to small molecules because of the non-scalability of the methods, which were conditioned by the use of the canonical (delocalized, i.e. non-local) orthogonal molecular orbital basis from the Hartree-Fock method .

Web links

Individual evidence

  1. ↑ a b Katrin Lanyi: Martin Schütz - Theoretical Chemistry. Retrieved October 7, 2019 .
  2. ↑ Martin Schütz's LinkedIn profile .
  3. ↑ PDC Newsletter 1996, No. 1, KTH Stockholm
  4. ↑ Schütz, Local Correlation Methods, News from Chemistry, Volume 51, March 2003, pp. 328–329 ( PDF ).
personal data
SURNAME Schütz, Martin
BRIEF DESCRIPTION Swiss chemist
DATE OF BIRTH November 14, 1963
PLACE OF BIRTH Burgdorf BE
DATE OF DEATH February 25, 2018