Obiettivo Electronic spectroscopy is one among several types of spectroscopy employed to study molecules in stellar objects. Strong magnetic fields, as in white-dwarfs and neutron stars, can severely distort these spectra. To accurately interpret the data, we must understand the forces shaping the spectra in situations so far removed from terrestrial conditions. Such strong fields also imply a breakdown of the perturbative mechanism commonly used for studying magnetic phenomena in the pertinent regimes on earth. We shall focus on the intermediate regime of field strengths (~10^5 T), where, neither the magnetic field nor the inter-particle interaction can be treated as a perturbation leading to novel physics and chemistry, that remains little explored for molecules. This project seeks to develop the methodology to compute excitation energies and potential energy surfaces in the presence of strong uniform and non-uniform magnetic fields, included non-perturbatively, at varying levels of theoretical complexity (Hartree-Fock, Density Functional Theory, Random Phase Approximation, SRCC and MRCC) and study the distortion of these spectra across a range of magnetic field strengths. We shall focus on analysing the source of these distortions at the microscopic level, ie. which of orbital effects, spin effects, correlation effects and relativistic effects play the determining role. This project is multidisciplinary using principles of quantum chemistry in tackling astrochemical problems. The study is fundamental and is expected to reveal interesting results relevant even for the weaker fields on earth. The benchmarking of the standard DFT exchange-correlation functionals against CC in the regime of strong magnetic fields will have a long-term impact as most existing DFT approximations have been formulated within DFT or collinear spin DFT (SDFT); practical DFT functionals to describe molecules in magnetic fields (e.g. at the CDFT or non-collinear SDFT level) are much less developed. Campo scientifico natural sciencesphysical sciencesastronomystellar astronomyneutron starsnatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencesopticsspectroscopy Parole chiave molecules in magnetic fields electronic excitation electron correlation response properties Programma(i) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Argomento(i) MSCA-IF-2016 - Individual Fellowships Invito a presentare proposte H2020-MSCA-IF-2016 Vedi altri progetti per questo bando Meccanismo di finanziamento MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF) Coordinatore UNIVERSITETET I OSLO Contribution nette de l'UE € 208 400,40 Indirizzo PROBLEMVEIEN 5-7 0313 Oslo Norvegia Mostra sulla mappa Regione Norge Oslo og Viken Oslo Tipo di attività Higher or Secondary Education Establishments Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Partecipazione a programmi di R&I dell'UE Opens in new window Rete di collaborazione HORIZON Opens in new window Costo totale € 208 400,40