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Many-body Organic Simulated Transport

Project description

Simulating the future of quantum information

As the demand for faster, smaller electronics grows, organic molecules on metal surfaces offer a promising frontier for quantum information. However, understanding their complex electronic transport requires sophisticated theoretical models. Supported by the Marie Skłodowska-Curie Actions programme, the MOST project aims to develop new methods to simulate scanning tunnelling microscopy experiments. It will integrate many-body quantum chemistry techniques with transport calculations to investigate the magnetic properties of metalated porphyrins and organic spin chains. A key focus involves using magnetically-functionalised tips to characterise radicality at the atomic scale. Ultimately, it targets next-generation organic electronics and molecular qubits, paving the way for advanced quantum technologies.

Objective

This project will develop new methods for the theoretical study of transport and STM experiments on organic molecules on metal surfaces. We will bring together many-body methods of quantum chemistry (such as Complete Active Space or the Density Matrix Renormalization Group) with transport calculations and STM simulation. Our target systems are organic and metal organic compounds that result from On-Surface Synthesis, such as metalated porphyrins and novel organic spin chains that extend previous works by the candidate. In particular, we will study STM with magnetically-functionalized tips, that has been shown to be an excellent tool for the characterization of magnetism and radicality in such systems. To account for substrate effects in all of these studies, we will extend the method of the Self-energy Interpolation (previously employed for the Anderson Impurity Model). The results of this project will be of importance for the development of organic electronics and the future implementation of molecular qubits for quantum information technologies.

Fields of science (EuroSciVoc)

Keywords

Programme(s)

Topic(s)

Funding Scheme

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

(opens in new window) HORIZON-MSCA-2025-PF

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Coordinator

FUNDACION IMDEA NANOCIENCIA
Net EU contribution
€ 194 074,56
Address
CALLE FARADAY 9 CIUDAD UNIVERSITARIA DE CANTOBLANCO
28049 Madrid
Spain
Region
Comunidad de Madrid Comunidad de Madrid Madrid
Activity type
Research Organisations
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Total cost
No data