Project description DEENESFRITPL Better molecular magnets can power future devices Quantum devices depend on a new class of molecule-based magnets. But unlike conventional magnets, their complex quantum mechanical structure is poorly understood. The EU-funded ezEmbedMagnet project will seek to better understand systems of large magnetic molecules and use the resulting knowledge to create new molecular magnets. To do this, the project will employ computational modelling to determine how microscopic interactions (spin-orbit and Zeeman) contribute to macroscopic magnetic properties. Specifically, the project will look at optimising a cobalt(II) single-molecule magnet as well as single cobalt atoms on MgO(001) and Cu(111) surfaces. Show the project objective Hide the project objective Objective A reliable ab initio description of molecular magnets is key to developing a new era of quantum devices that will be more efficient and easier to tune by structural modification of their building units. However, quantum mechanical treatment of such systems is challenging due to their multi-configurational wavefunctions, requiring a well balanced description of their constituent electronic configurations. Furthermore, these systems are often large magnetic molecules or atoms deposited on supports whose models include hundreds of atoms, hampering the application of accurate ab initio methods; yet small energy gaps (from tens to hundreds of wavenumbers) call for quantitative accuracy. The aim of this project is to design new molecular magnets, practical for real-world applications. To this end, I will employ a new and affordable computational strategy that combines accurate equation-of-motion coupled-cluster (EOM-CC) theory on the magnetic center with more approximate density functional theory (DFT) on the remainder, avoiding costly EOM-CC calculations on the full system. I will combine interdisciplinary approaches, EOM-CC-in-DFT for open-shell species and tools computing magnetic properties from ab initio calculations, to determine how microscopic interactions (spin-orbit and Zeeman) contribute to macroscopic magnetic properties and how these are optimized in two model systems: (i) a cobalt(II) single-molecule magnet and (ii) single cobalt atoms on the MgO(001) and Cu(111) surfaces. This project will enable, through collaboration between researchers with complementary expertise, a transfer of knowledge across multiple fields, such as solid-state physics, quantum chemistry, and molecular magnetism. Via research training including a secondment, I will explore new approaches; e.g. modelling metal surfaces, periodic wavefunction theories, and periodic embedding theories, which will be crucial to cultivating my place as an expert in this field. Fields of science natural scienceschemical sciencesinorganic chemistrytransition metalsnatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencescondensed matter physicssolid-state physics Keywords Electronic structure Open-shell species Magnetic properties Quantum technologies Quantum embedding theories Equation-of-motion coupled-cluster theory Programme(s) HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme Topic(s) HORIZON-MSCA-2021-PF-01-01 - MSCA Postdoctoral Fellowships 2021 Call for proposal HORIZON-MSCA-2021-PF-01 See other projects for this call Funding Scheme HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships Coordinator KATHOLIEKE UNIVERSITEIT LEUVEN Net EU contribution € 175 920,00 Address OUDE MARKT 13 3000 Leuven Belgium See on map Region Vlaams Gewest Prov. Vlaams-Brabant Arr. Leuven Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost No data Partners (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all TECHNISCHE UNIVERSITAET WIEN Austria Net EU contribution € 0,00 Address KARLSPLATZ 13 1040 Wien See on map Region Ostösterreich Wien Wien Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost No data
