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Cesare Roncaglia

Publications and source records attributed to Cesare Roncaglia.

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Learning Inhomogeneous Heisenberg Hamiltonians in Nanographene Spin Chains

Inferring microscopic Hamiltonians from experimental data is a central challenge in quantum materials and quantum simulation. In low-dimensional spin systems, exchange interactions are often assumed to be spatially uniform, despite structural and environmental inhomogeneities that can locally modify the coupling. Here, we leverage a local, length-independent machine learning methodology to reconstruct spatially modulated exchange interactions directly from inelastic scanning tunneling spectroscopy maps. We demonstrate this approach with nanographene spin chains, identifying both near-uniform and inhomogeneous regimes across the synthesized magnets. The reconstructed models quantitatively reproduce the experimental spectra and recover the correct scaling of the excitation gap with system size. Our results establish a general strategy to bridge local spectroscopic measurements with effective many-body Hamiltonians.

cond-mat.mes-hall

Structural transformations in Cu, Ag, and Au metal nanoclusters

Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14, 939]. In this method, Harmonic Superposition Approximation (HSA) and Parallel Tempering Molecular Dynamics (PTMD) are combined in a complementary manner. HSA is accurate at low temperatures and fails at higher temperatures. PTMD, on the other hand, effectively samples the high temperature region and melting. This method is used to study the size- and system-dependent competition between various structural motifs of Cu, Ag, and Au nanoclusters in the size range 1 to 2 nm. Results show that there are mainly three types of structural changes in metal nanoclusters depending on whether a solid-solid transformation occurs. In the first type, global minimum is the dominant motif in the entire temperature range. In contrast, when a solid-solid transformation occurs, the global minimum transforms either completely to a different motif or partially resulting in a co-existence of multiple motifs. Finally, nanocluster structures are analyzed to highlight the system-specific differences across the three metals.

cond-mat.mtrl-sci