Related papers: Beyond Simple Structure-Function Relationships: In…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
In conductor-insulator composites in which the conducting particles are dispersed in an insulating continuous matrix the electrical connectedness is established by interparticle quantum tunneling. A recent formulation of the transport…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We consider an inhomogeneous strongly correlated system where external disorder divides it into mesoscopic cells.Strong inter-particle repulsion suppresses the quantum tunneling between cells and open a wide temperature range for incoherent…
This dissertation is founded on the central notion that structural correlations in dense fluids, such as dense gases, liquids, and glasses, are directly related to fundamental interatomic forces. This relationship was identified early in…
We present a detailed discussion of both theoretical and experimental evidence in favour of the existence of states of ``confined coherence'' in metals of sufficiently high anisotropy and with sufficiently strong correlations. The defining…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Experimental correlation analysis and first-principles theory are used to probe the structure and evolution of Ag-CO-Ag single-molecule junctions, both before the formation, and after the rupture of the junctions. Two dimensional…
Effect of the spin-involved interaction of electrons with impurity atoms or defects to the transport properties of a two-dimensional electron gas is described by using a simplifying two-component model. Components representing spin-up and…
We use a generalized master equation (GME) to describe the nonequilibrium magnetotransport of interacting electrons through a broad finite quantum wire with an embedded ring structure. The finite quantum wire is weakly coupled to two broad…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
Identity, response to external stimuli, and spatial architecture of a living system are central topics of molecular biology. Presently, they are largely seen as a result of the interplay between a gene repertoire and the regulatory…
Correlation is a fundamental statistical measure of order in interacting quantum systems. In solids, electron correlations govern a diverse array of material classes and phenomena such as heavy fermion compounds, Hunds metals, high-Tc…
We theoretically study the transport properties of a supramolecular spin valve, consisting of a carbon nanotube with two attached magnetic molecules, weakly coupled to metallic contacts. The emphasis is put on analyzing the change of the…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…