The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water
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This thesis is focused on classical and semiclassical approximations of a specific quantum time correlation function, the “quantum fidelity.” Namely, we rigorously study the efficiency of a continuous class of algorithms for the evaluation of its classical ...
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...
Bulk magnetism in solids is fundamentally quantum mechanical in nature. Yet in many situations, including our everyday encounters with magnetic materials, quantum effects are masked, and it often suffices to think of magnetism in terms of the interaction b ...
The aim of this thesis is to supply a theoretical study of the interaction mechanisms between quantum dots beyond the simple picture of macroatoms. Coulomb interaction between excitons, exciton-phonon interaction as well as radiative interaction are, in pa ...
The cationic organometallic aqua complexes formed by hydrolysis of [(C 6H6)RuCl2]2 in water, mainly [(C6H6)Ru(H2O)3]2+, intercalate into sodium hectorite by ion exchange, replacing the sodium cations between the anionic silicate layers. The yellow hectorit ...
We explore three specific approaches for speeding up the calculation of quantum time correlation functions needed for time-resolved electronic spectra. The first relies on finding a minimum set of sufficiently accurate electronic surfaces. The second incre ...
The motion of the excess proton is understood as a process involving interconversion between two limiting states, namely, the Eigen and Zundel cations. Nuclear quantum effects (NQE) and the organization of the surrounding solvent play a significant role in ...
Semiconductor quantum dots are usually compared to artificial atoms, because their electronic structure consists of discrete energy levels as for natural atoms. These artificial systems are integrated in solid materials and can be localized with a spatial ...
We describe the possibility of drastically boosting the spontaneous emission of a collection of two-level quantum emitters by embedding them in an epsilon-near-zero (ENZ) environment, consisting of a plasmonic waveguide operated at cutoff. This phenomenon ...