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Willkommen am Lehrstuhl für Physikalische und Theoretische Chemie
Unsere Arbeitsgruppe befasst sich mit der Entwicklung und Anwendung hochgenauer und effizienter quantenchemischer Methoden zur Beschreibung von Atomen und Molekülen, besonders in schwachen oder starken Magnetfeldern.
Insbesondere forschen wir an Molekülen in starken Magnetfeldern und Astrochemie, hochgenauen Coupled-Cluster-Methoden für Grund- und angeregte Zustände, der Effizienzsteigerung durch den Einsatz von Cholesky-Zerlegungstechniken, der Weiterentwicklung von Multiskalenansätzen, relativistischer Quantenchemie und spektroskopischen Vorhersagen.
Aktuelle Meldungen und Publikationen
A DZ white dwarf with a 30 MG magnetic field
Veröffentlichung in "Monthly Notices of the Royal Astronomical Society"
M. A. Hollands, S. Stopkowicz, M.-P. Kitsaras, F. Hampe, S. Blaschke and J.J. Hermes
Magnetic white dwarfs with field strengths below 10 MG are easy to recognise since the Zeeman splitting of spectral lines appears proportional to the magnetic field strength. For fields ≳ 100 MG, however, transition wavelengths become chaotic, requiring quantum-chemical predictions of wavelengths and oscillator strengths with a non-perturbative treatment of the magnetic field. While highly accurate calculations have previously been performed for hydrogen and helium, the variational techniques employed become computationally intractable for systems with more than three to four electrons. Modern computational techniques, such as finite-field coupled-cluster theory, allow the calculation of many-electron systems in arbitrarily strong magnetic fields. Because around 25 percent of white dwarfs have metal lines in their spectra, and some of those are also magnetic, the possibility arises for some metals to be observed in very strong magnetic fields, resulting in unrecognisable spectra. We have identified SDSS J114333.48+661531.83 as a magnetic DZ white dwarf, with a spectrum exhibiting many unusually shaped lines at unknown wavelengths. Using atomic data calculated from computational finite-field coupled-cluster methods, we have identified some of these lines arising from Na, Mg, and Ca. Surprisingly, we find a relatively low field strength of 30 MG, where the large number of overlapping lines from different elements make the spectrum challenging to interpret at a much lower field strength than for DAs and DBs. Finally we model the field structure of SDSS J1143+6615 finding the data are consistent with an offset dipole.
Trendbericht Theoretische Chemie 2022: Quantenchemie für Atome und Moleküle in starken Magnetfeldern
Veröffentlichung in "Nachrichten aus der Chemie"
Maschinelles Lernen eignet sich, um Photochemie und somit elektronisch angeregte Zustände zu beschreiben; klassische Molekulardynamiktechniken erlauben, bestimmte Aspekte der nuklearen Quanteneffekte in Probleme der physikalischen Chemie einzubeziehen, und was Finite-Feld-Methoden mit alten Sternen zu tun haben.
