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TAME-Plasmons Report Summary

Project ID: 681285
Funded under: H2020-EU.1.1.

Periodic Reporting for period 1 - TAME-Plasmons (a Theoretical chemistry Approach to tiME-resolved molecular Plasmonics)

Reporting period: 2016-04-01 to 2017-01-31

Summary of the context and overall objectives of the project

Ultrafast spectroscopy is a powerful tool able to disclose the atomistic real-time motion picture of the basic chemical events behind technology and Life, such as catalytic reactions or photosynthetic light harvesting.
Nowadays, by cleverly harnessing the interaction of the studied molecules with plasmons (collective electron excitations supported, e.g., by metal nanoparticles) it is becoming possible to focus these investigations on specific nanoscopic regions, such as a portion of a catalytic surface or of a photosynthetic membrane. This coupling can also produce new quantum effects such as molecule-plasmon hybrid excitations.
On the other hand, it makes the real-time molecular evolution and its perturbation by light more complex, and thus calls for new theoretical treatments. The available ones are unable to tackle this complexity, because they consist of phenomenological models focused on field enhancements or on generic features of the various plasmon-molecule coupling regimes.

The goal of TAME-Plasmons is to develop a theoretical chemistry approach to directly simulate the real time evolution of molecules interacting with plasmons and light.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

This initial stage of the project activity has been mostly dedicated to developing the models and implementing them into software that we have called WaveT and TDPlas. The major achievements in this period have been:
1. Development of the theory to simulate the real-time evolution of the electronic states of molecules described by wave-function methods in the presence of a continuum solvent (published in Pipolo, Corni, Cammi, J Chem Phys 2017) and metal nanoparticles described by empirical, local dielectric function (Pipolo and Corni, J. Phys. Chem. 2016).
2. Implementation of a first minimal version of the software (still in testing phase) that codes the developed theory (WaveT and TDPlas), and creation of the interface with two widespread Quantum Chemistry code, Gaussian and GAMESS. WaveT and TDPlas are maintained on the github platform ( that allows easy collaborative code development and, in perspective, open-source release.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

Models for molecular plasmonics have, so far, being largely based on fully classical descriptions of the molecule and used a frequency-domain description. These assumptions hinder the interpretation of state-of-the-art experiments that merge ultrafast spectroscopy and plasmonic enhanchement, limiting the information that can be gather from them. Thanks to ERC TAME-Plasmons, we can take full advantage of such experiments, that in turn can reveal the basic steps of fundamental biological processes as photosynthesis of material science processe such as heterogeneous catalysis. In this initial stage of the project, we could set up the basis for such goal, by introducing a model going beyond the state of the art. The model featurs an atomistic, quantum mechanical description of the molecule and a classical electromagnetic description for the metal nanoparticle able to simulate the real time electronic dynamics of this hybrid system.
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