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UID:DSC-14136
DTSTART;TZID=Europe/Berlin:20180221T163000
SEQUENCE:1519198578
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20180221T170000
URL:https://www.dresden-science-calendar.de/calendar/en/detail/14136
LOCATION:MPI-PKS\, Nöthnitzer Straße 3801187 Dresden
SUMMARY:Rubesova: Photoemission spectroscopy in disordered systems: a chemi
 st's approach
CLASS:PUBLIC
DESCRIPTION:Speaker: Martina Rubesova\nInstitute of Speaker: UCT\, Prague\n
 Topics:\nPhysik\n Location:\n  Name: MPI-PKS (Seminarroom 4)\n  Street: N
 öthnitzer Straße 38\n  City: 01187 Dresden\n  Phone: + 49 (0)351 871 0\n
   Fax: \nDescription: Photoemission spectroscopy (PES) represents a straig
 htforward approach for probing electronic structure of molecules. The tech
 nique has been used for decades for isolated molecules and solids. The PES
  for liquids was problematic until the liquid microjet technique was intro
 duced. The liquid microjets bring new possibilities e.g. for studying elec
 trochemical properties of molecules in solutions. The new experiments in d
 isordered systems poses new challenges for theory. In my talk\, I will bri
 efly discuss the methods for calculating photoemission spectra in the liqu
 id phase. The critical methodological part seems to be accurate evaluation
  of ionization energies in the liquid phase. I will present a new method b
 ased on time dependent density functional theory combined with optimally t
 uned range separated hybrid functionals. The technique called OT-IEDC (Opt
 imally Tuned Ionization via Excitation to the Distant Centre) can be viewe
 d a natural extension of the Koopmans’ theorem to the DFT in liquid phas
 e\, i.e. it is essentially correlated orbital theory. This allows e.g. for
  efficient spatial projection of the calculated quantities with the Mullik
 en population analysis. I will discuss the performance of the approach\, c
 omparing the calculations with the experiment. I will also discuss more ge
 neral aspects of the density functional tuning in liquid environment.
DTSTAMP:20261017T190152Z
CREATED:20180213T073741Z
LAST-MODIFIED:20180221T073618Z
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