Laboratory for Electronic Structure and Molecular Spin Modelling (ESTLab)

Group Overview

Led by Prof. Matteo Briganti, EST-Lab operates at the cutting edge of computational chemistry, condensed matter physics, and quantum information science. Based at the University of Florence, we specialize in the multi-level in silico simulation of magnetic molecules, ranging from single-molecule magnets (SMMs) to molecular spin qubits (MSQs) and open-shell nanographenes.

Our work is defined by a synergistic approach: we combine advanced wavefunction-based methods, periodic Density Functional Theory (pDFT), and emerging Artificial Intelligence (AI) techniques to predict, rationalize, and engineer the quantum properties of matter at the atomic level.

The "Ab Initio" Compass

The realization of quantum devices requires materials with strictly controlled intrinsic properties. Magnetic molecules offer a unique platform for this technology - "plenty of room at the bottom" - where properties can be tuned by modifying metal ions, coordination geometry, and ligands.

However, navigating the "mesoscopic jungle" of molecular magnets requires precise guidance. Our group acts as the computational compass for experimentalists. We do not just rationalize experimental data; we drive discovery by predicting how molecular systems will behave when adsorbed on surfaces, exposed to electric fields, or integrated into nanodevices.

Key Research Lines

1. Nanographenes & AI for Quantum Gates (FIS Starting Grant)

Funded by the Italian Science Fund (FIS - "Italian ERC") This is our newest and most ambitious research line. We are designing quantum gates employing open-shell nanographene structures. By combining Ab Initio methods with Artificial Intelligence, we aim to engineer carbon-based nanostructures with specific magnetic ground states suitable for quantum logic operations. This project represents a leap forward in the search for scalable, molecule-based quantum computing architectures.

2. Molecular Qubits on Surfaces

Building on the "Giovani Ricercatori" Fellowship To realize practical devices, molecular qubits must be organized on substrates without losing their quantum coherence. We model the complex interplay between Molecular Spin Qubits (MSQs), specifically metallocenes, and various surfaces (e.g., superconducting Pb(111), gold).

3. Fundamental Lanthanide Magnetism & Dynamics

We possess deep expertise in modeling the static and dynamic properties of Lanthanide-based Single Molecule Magnets (SMMs). We perform fully ab initio modeling of magnetic anisotropy and spin-lattice relaxation times to design SMMs capable of operating at different temperatures and under various stimuli.

4. Spin-Electric Coupling & Multifunctionality

We investigate how external stimuli can manipulate quantum states. Our research has identified large spin-electric coupling in chiral dysprosium complexes and explored exchange coupling in polynuclear and heterospin systems (2p-3d-4f). These models are paving the way for molecules that can be controlled by electric fields or light, which are essential for future spintronic devices.