Advancing Dynamic Methods For Computational Spectroscopy In The Gas And Condensed Phase
Luber, Sandra
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https://hdl.handle.net/2142/116719
Description
Title
Advancing Dynamic Methods For Computational Spectroscopy In The Gas And Condensed Phase
Author(s)
Luber, Sandra
Issue Date
2022-06-23
Keyword(s)
Plenary
Abstract
I will give an overview about our work on development of novel computational methods for spectroscopy with emphasis on dynamic methods and approaches for the condensed phase.
I will describe the efficient calculation of Infrared spectra for periodic systems using subsystem density functional theory (DFT) as well as Raman and sum frequency generation spectra by means of DFT-based molecular dynamics. This has allowed a realistic description of (large) compounds including finite temperature and environmental effects. Moreover, pioneering Raman optical activity spectra for the investigation of chiral compounds using DFT-based molecular dynamics have been presented and a novel approach for vibrational circular dichroism. In addition, I will show our developments for excited state dynamics and using real time propagation for the study of absorption and vibrational spectra for (chiral) compounds in the gas and condensed phase.
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