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The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classif ...
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...
The under-coordinated defects within perovskite and its relevant interfaces always attract and trap the free carriers via the electrostatic force, significantly limiting the charge extraction efficiency and the intrinsic stability of perovskite solar cells ...
The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born-Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge fiel ...
In spin systems, geometrical frustration describes the impossibility of minimizing simultaneously all the interactions in a Hamiltonian, often giving rise to macroscopic ground-state degeneracies and emergent low-temperature physics. In this thesis, combin ...
Deep defects have a fundamental role in determining the electro-optical characteristics and in the efficiency of InGaN light-emitting diodes (LEDs). However, modeling their effect on the electrical characteristics of the LED is not straightforward. In this ...
The dynamics of open quantum systems is often modeled using master equations, which describe the expected outcome of an experiment (i.e., the average over many realizations of the same dynamics). Quantum trajectories, instead, model the outcome of ideal si ...
This thesis investigates the magnetic properties of single atoms and dimers adsorbed on graphene and oxide decoupling layers supported by single crystal metal substrates, using scanning tunneling microscopy (STM) and spin-polarized scanning tunneling micro ...
Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210 new energy levels of HDO in the 25 000–35 000 cm region. These new empirical energy levels are used to fit a potential energy surface (PES) valid between 20 000 cm and ...
Two-dimensional systems with C2T (PT) symmetry exhibit the Euler class topology E is an element of Z in each two-band subspace realizing a fragile topology beyond the symmetry indicators. By systematically studying the energy levels of Euler insulating pha ...