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Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…
The computational resources required to solve the full 3D inversion of time-domain electromagnetic data are immense. To overcome the time-consuming 3D simulations, we construct a surrogate model, more precisely, a data-driven statistical…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact…
Hybrid integrated quantum photonics combines solid-state artificial atoms with reconfigurable photonic circuits, enabling scalable chip-based quantum networks. Self-assembled quantum dots (QDs) are ideal for this goal due to their ability…
From fundamental studies of light-matter interaction to applications in quantum networking and sensing, cavity quantum electrodynamics (QED) provides a platform-crossing toolbox to control interactions between atoms and photons. The…
We consider a triple-quantum-dot (TQD) system composed by an interacting quantum dot connected to two effectively non-interacting dots, which in turn are both connected in parallel to metallic leads. As we show, this system can be mapped…
Quantum state tomography is a fundamental task in quantum information science, enabling detailed characterization of correlations, entanglement, and electronic structure in quantum systems. However, its exponential measurement and…
Quantum sensing and computation can be realized with superconducting microwave circuits. Qubits are engineered quantum systems of capacitors and inductors with non-linear Josephson junctions. They operate in the single-excitation quantum…
Strain-free GaAs/AlGaAs semiconductor quantum dots (QDs) grown by droplet etching and nanohole infilling (DENI) are highly promising candidates for the on-demand generation of indistinguishable and entangled photon sources. The…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
Pyramidal quantum dots (QDs) grown in inverted recesses have demonstrated over the years an extraordinary uniformity, high spectral purity and strong design versatility. We discuss recent results, also in view of the Stranski-Krastanow…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
Neutral atom systems are an appealing platform for the development and testing of quantum control and measurement techniques. This dissertation presents experimental investigations of control and measurement tools using as a testbed the…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
A full three-dimensional model for the calculation of the electronic structure of semiconductor quantum dots (QD) and molecules (QDM) grown on high index surfaces and/or in the presence of an external magnetic field is presented. The strain…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…