Molecular systems absorption spectra modelling with mixed quantum and classical dynamics

Operation co-funded by EU cohesion policy (European Social Fund (ESF)) under the programme EU Structural Funds Investments - LT - ERDF/ESF/CF/YEI (2014LT16MAOP001), managing authority: Finansų ministerija. The source names no beneficiary for this operation. Location: Vilnius County (NUTS LT011); Lithuania. Budget: total eligible expenditure EUR 1,877.93; EU co-financing EUR 1,877.93 (co-financing rate 100%), as stated by the source. Runs 2019-07-01 to 2019-08-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its title uses a quantum word. Summary from Kohesio (English machine translation by the source): Measuring absorption spectra is one of the simplest and most popular ways to obtain information about the electronic layers of the molecular systems in question and their interaction with the vibration degrees of freedom of the environment. Theoretically, these spectras are modeled by keeping the formalism of the response functions. However, so far there is no method that is both accurate and universal and does not require very high computing capacity. The purpose of this work is to model the absorption spectra of molecular systems using the solution of direct and reverse trajectories of the quantum-classic equation of Luville. The advantages of this method are its versatility and the fact that approximate solutions can be easily obtained and there is a clear methodology for fine-tuning them. The successful use of this method would open the paths for future modelling of the absorption spectrum of larger real molecular systems and would provide a basis for further use of this method for the calculation of non-linear spectra.

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project focuses on modeling absorption spectra of molecular systems using mixed quantum and classical dynamics, co-funded by the EU with a total budget of EUR 1,877.93. It took place in Vilnius County, Lithuania, from July 1 to August 31, 2019. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.