Related papers: The relationship between structure and excited-sta…
Employing a rigorous theoretical method for the construction of exact many-electron ground states we prove that interactions can be employed to tune a bare dispersive band structure such that it develops a flat band. Thereby we show that…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
Heavy fermion materials are compounds in which localized $f$-orbitals hybridize with delocalized $d$ ones, leading to quasiparticles with large renormalized masses. The presence of strongly correlated $f$-electrons at the Fermi level may…
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
We present a novel formalism to characterize elastic heterogeneities in amorphous solids. In particular, we derive high-order strain-energy expansions for pairwise energies under athermal quasistatic dynamics. We then use the presented…
In magnetic confinement fusion devices like tokamaks, it is crucial to confine the high energy fusion-born helium nuclei ($\alpha$-particles) to maintain the energy equilibrium of the plasma. However, energetic ions can excite various…
We investigate structural and dynamical properties of moderately polydisperse emulsions across an extended range of droplet volume fractions phgr, encompassing fluid and glassy states up to jamming. Combining experiments and simulations, we…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
This thesis presents a set of studies on atomic systems where quantum effects are particularly relevant. These studies have been developed by applying a variety of tools from many-body physics. First of all, we have studied the prospects…
We analyze the overlap of color-octet meson operators with the $\Upsilon$ and the $\eta_b$ and their excited states, especially the first radial excitations. Our analysis is based on NRQCD and includes all terms up to order $v^4$. We use a…
There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure, stability, and energetical ordering of…
Interactions of Poly (Ethylene Oxide) [PEO] and gamma irradiation of variable doses (1-30 kGy) on the thermal, crystalline and structural properties are investigated using DSC and FTIR technique. Two states of PEO, viz. powder (P-S-series)…
A density matrix renormalisation group scheme is developed, allowing for the first time essentially exact numerical solutions for the important excited states of a realistic semi-empirical model for oligo-phenylenes. By monitoring the…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…
We study theoretically subradiant states in the array of atoms coupled to photons propagating in a one-dimensional waveguide focusing on the strongly interacting many-body regime with large excitation fill factor $f$. We introduce a…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…