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Spectroscopy

We specialize in theoretical spectroscopy, analyzing electronic and vibrational spectra with innovative methods, including ab initio molecular dynamics, real time propagation and perturbation theory, and a focus on condensed phase systems.

In our research group, there is a strong emphasis on theoretical spectroscopy. We are actively engaged in the calculation and analysis of electronic and vibrational spectra using both static and dynamic methods. These methods include perturbation theory, real-time propagation, and subsystem DFT. Over the recent years, our primary focus has been on modeling spectra for systems in the condensed phase. In addition to studying how solvents affect static calculations, we have dedicated our efforts to employing ab initio molecular dynamics to describe the behaviour of condensed phase systems under normal conditions in a sophisticated manner.

Our research also includes the development of efficient computational techniques for various spectroscopic phenomena, such as absorption, IR, Raman and Sum Frequency Generation spectroscopy. Furthermore, we explore ways to calculate entire excitation profiles and various types of spectra, including off-resonance, near-resonance, and on-resonance spectra. Additionally, we have investigated signatures specific to chiral systems using methods for the calculation of e.g. electronic circular dichroism, vibrational circular dichroism, and Raman optical activity spectra.

L. Schreder, S. Luber
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals
J. Chem. Theory Comput. 2024, XXXX, XXX, XXX-XXX

E. Ditler, J. Mattiat, S. Luber
The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
Phys. Chem. Chem. Phys., 2023, 25, 14672-14685

E. Ditler, C. Kumar, S. Luber
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 298 (2023) 122769

R. Han, J. Mattiat, S. Luber
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
Nat. Commun. 2023, 14, 106

A. Kelemen, S.Luber
On the vibrations of formic acid predicted from first principles
Phys. Chem. Chem. Phys., 2022, 24, 28109-28120

J. Mattiat, S. Luber
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory
J. Chem. Theory Comput. 2022, 18, 9, 5513–5526

E. Ditler, T. Zimmermann, C. Kumar, S. Luber
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism
J. Chem. Theory Comput. 2022, 18, 4, 2448-2461

E. Ditler, S. Luber
Vibrational spectroscopy by means of first-principles molecular dynamics simulations
WIREs Comput Mol Sci. 2022;e1605

J. Mattiat, S. Luber
Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods
Helv. Chim. Acta 2021, 104, e2100154

L. Schreder, S. Luber
Local approaches for electric dipole moments in periodic systems and their application to real-time time-dependent 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, 344-356

J. Mattiat, S. Luber
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
J. Chem. Phys., 2019, 151, 234110,

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, 28751-28758

J. Mattiat and S. Luber
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
J. Chem. Phys., 2018, 194, 174108

S. Luber
Raman optical activity spectra from density functional perturbation theory and density functional theory-based molecular dynamics
J. Chem. Theory Comput., 2017, 13, 1254–1262.

S. Luber
Sum frequency generation of acetonitrile on rutile (110) surface from density functional theory-based 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.