Spectroscopy
A special emphasis is put on theoretical spectroscopy in our group. The calculation and analysis of electronic and vibrational spectra by static and dynamic methods using e.g. perturbation theory, realtime propagation, and subsystem DFT are some of the research directions we have been following. In recent years, we have especially been interested in modelling of spectra for condensed phase systems. Besides studies for the inclusion of solvent effects in static calculations, we have focused on ab initio molecular dynamics as a tool to describe condensed phase systems and their dynamics at ambient conditions. Apart from the use of density functional theory embedding, we have, for instance, presented efficient computational approaches for Raman (optical activity) and sum frequency generation. Other directions have concerned efficient calculation of entire excitation profiles and off, near and onresonance spectra as well as spectroscopic signatures for chiral systems such as electronic circular dichroism.
Related works:
L. Schreder, S. Luber
Local approaches for electric dipole moments in periodic systems and their application to realtime timedependent density functional theory
J. Chem. Phys., 2021, 155, 134116
E. Ditler, C. Kumar, and S.Luber
Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
J. Chem. Phys., 2021, 154, 104121
J. Mattiat, S. Luber
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation
J. Chem. Theory Comput., 2021, 17, 1, 344356
J. Mattiat, S. Luber
Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence
Chem. Phys., 2019, 527 (1 November 2019), 110464
S. Luber
Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity
Phys. Chem. Chem. Phys., 2018, 20, 2875128758
J. Mattiat and S. Luber
Efficient calculation of (resonance) Raman spectra and excitation profiles with realtime propagation
J. Chem. Phys., 2018, 194, 174108
S. Luber
Raman optical activity spectra from density functional perturbation theory and density functional theorybased molecular dynamics
J. Chem. Theory Comput., 2017, 13, 1254–1262.
S. Luber
Sum frequency generation of acetonitrile on rutile (110) surface from density functional theorybased molecular dynamics
J. Phys. Chem. Lett., 2016, 7, 5183–5187.
P. Oulevey, S. Luber, B. Varnholt, T. Bürgi
Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity
Angew. Chem. Int. Ed., 2016, 55, 11787–1790.
S. Luber
Exploring Raman optical activity for transition metals: From coordination compounds to solids
Biomed. Spectrosc. Imaging, 2015, 4, 255–268 (invited review)
S. Luber
Local electric dipole moments for periodic systems via density functional theory embedding
J. Chem. Phys., 2014, 141, 234110.
Group members working on this topic:

Johann Mattiat

Edward Ditler

Lukas Schreder

Anna Kelemen