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Personne# Francesco Libbi

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The enormous advancements in the ability to detect and manipulate single quantum states have lead to the emerging field of quantum technologies. Among these, quantum computation is the most far-reaching and challenging, aiming to solve problems that the classic computers could never address because of the exponential scaling, while quantum sensing exploits the ability to address single quantum states to realize ultra-sensitive and precise detectors. Defect centers in semiconductors play a primary role in these fields. The possibility to store information in the spin of their ground state, manipulate it through microwaves, and read it optically allows to use them as qubits. In addition, the very sharp dependence of their properties on temperature, strain and magnetic fields makes them very promising quantum sensors. In this Thesis we aim at contributing to the progress of quantum technologies both at the hardware and software level. From a hardware point of view, we study a key property of defect centers in semiconductors, the phonon-assisted luminescence, which can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. We predict the luminescence and study the exciton-phonon couplings within a rigorous many-body perturbation theory framework,an analysis that has never been performed for defect centers.In particular, we study the optical emission of the negatively-charged boron vacancy in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials thanks to its promise for applications in quantum information and quantum sensing. We show that phonons are responsible for the observed luminescence, which otherwise would be dark due to symmetry. We also show that the symmetry breaking induced by the static Jahn-Teller effect is not able to describe the presence of the experimentally observed peak at 1.5 eV.The knowledge of the coupling between electrons and phonons is fundamental for the accurate prediction of all the features of the photoluminescence spectrum. However, the large number of atoms in a defect supercell hinders the possibility use density functional perturbation theory to study this coupling. In this work we present a finite-differences technique to calculate the electron-phonon matrix elements, which exploits the symmetries of the defect in such a way to use the very same set of displacement needed for the calculation of phonons. The computation of electron-phonon coupling thus becomes a simple post-processing of the finite-differences phonons calculation. On the quantum software side, we propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the 2-, 3- and 4-site Hubbard models. This novel protocol significantly reduces the number of controlled operations when compared to those previously suggested in literature. Such reduction is quite remarkable when considering the 2-site Hubbard model, for which we show that it is possible to obtain the exact time propagation of the $\ket{N\pm 1}$ states by exponentiating one single Pauli component of the Hamiltonian, allowing us to perform the calculations on an actual superconducting quantum processor.

Francesco Libbi, Nicola Marzari

Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of phonon-assisted luminescence usually employs phenomenological models, such as that of Huang and Rhys, with restrictive assumptions that can fail to be predictive. In this work, we predict luminescence and study exciton-phonon couplings within a rigorous many-body perturbation theory framework, an analysis that has never been performed for defect centers. In particular, we study the optical emission of the negatively charged boron vacancy in 2D hexagonal boron nitride, which currently stands out among defect centers in 2D materials thanks to its promise for applications in quantum information and quantum sensing. We show that phonons are responsible for the observed luminescence, which otherwise would be dark due to symmetry. We also show that the symmetry breaking induced by the static Jahn-Teller effect is not able to describe the presence of the experimentally observed peak at 1.5 eV.

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Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be affected by numerical noise that breaks translational or rotational invariance. In order to overcome these challenges, we study the Gartstein internal-coordinate potential and tune its 13 parameters on the first-principles interatomic force constants for graphene. We show that the resulting potential not only reproduces very well the phonon dispersions of graphene, but also those of carbon nanotubes of any diameter and chirality. The addition of a cubic term allows also to reproduce the dominant anharmonic terms, leading to a very good estimate of the lattice thermal conductivity. Finally, this potential form works very well also for boron nitride, provided it is fitted on the short-range (analytical) part of the interatomic force constants, and augmented thereafter with the long-range dielectric contribution. This consideration underscores how potentials based on short-ranged descriptors should be fit, in polar materials, to the short-range part of the first-principles interactions, and complemented by long-range analytical dielectric models parametrized on the same first-principles calculations.