Related papers: Multistate metadynamics for automatic exploration …
Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
Improving the understanding of strongly correlated quantum many body systems such as gases of interacting atoms or electrons is one of the most important challenges in modern condensed matter physics, materials research and chemistry.…
Metasurfaces with bound states in the continuum (BICs) have proven to be a powerful platform for drastically enhancing light-matter interactions, improving biosensing, and precisely manipulating near- and far-fields. However, engineering…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
Metamaterials have been a major research area for more than two decades now, involving artificial structures with predesigned electromagnetic properties constructed from deep subwavelength building blocks. They have been used to demonstrate…
We study the relation of the potential energy landscape (PEL) topography to relaxation dynamics of a small model glass former of Lennard-Jones type. The mechanism under investigation is the hopping betweem superstructures of PEL mimima,…
Processes that break molecular bonds are typically observed with molecules occupying a mixture of quantum states and successfully described with quasiclassical models, while a few studies have explored the distinctly quantum mechanical…
In this thesis I study the dynamics of some nonequilibrium systems, using both computer simulations and theoretical tools. In particular, the following topics are studied: (i) metastability in a nonequilibrium ferromagnetic system, (ii) the…
We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can…
We address the nonadiabatic quantum dynamics of macrosystems with several coupled electronic states, taking into account the possibility of multi-state conical intersections. The general situation of an arbitrary number of states and…
We present studies of the atomic limit of the extended Hubbard model with pair hopping for arbitrary electron density and arbitrary chemical potential. The Hamiltonian consists of (i) the effective on-site interaction $U$ and (ii) the…
The discovery of topological insulators has rapidly been followed by the advent of their photonic analogues, motivated by the prospect of backscattering-immune light propagation. So far, however, implementations have mainly relied on…
Optical potentials have been a versatile tool for the study of atomic motions and many-body interactions in cold atoms. Recently, optical subwavelength single barriers were proposed to enhance the atomic interaction energy scale, which is…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We propose a robust scheme to generate multi-photon Fock states in an atom-maser-cavity system using adiabatic passage techniques and topological properties of the dressed eigenenergy surfaces. The mechanism is an exchange of photons from…
We observe a series of conical intersections in the potential energy curves governing both the collision between a Rydberg atom and a ground-state atom and the structure of Rydberg molecules. By employing the electronic energy of the…
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine connectivity of metastable states and define the mechanisms of…
In this article, we report, for the first time, broadband multifunctional metasurfaces with more than four distinct functionalities. The constituent meta-atoms combine two different phase change materials, $\mathrm{VO_2}$ and…