Related papers: Electronic structure and parity effects in correla…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
A review work is done for electronic and optical properties of graphene nanoribbons in magnetic, electric, composite, and modulated fields. Effects due to the lateral confinement, curvature, stacking, non-uniform subsystems and hybrid…
Nanorings asymmetrically connected to wires show different kinds of quantum interference phenomena under sudden excitations and in steady current conditions. Here we contrast the transient current caused by an abrupt bias to the magnetic…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The continued interest in placing bounds on the neutron's Electric Dipole Moment (EDM) is due to the implications regarding the characteristics of the strong interaction and, in particular, its behavior under the CP symmetry. In this work,…
We investigate the electronic transport through a suspended carbon-nanotube quantum dot. In the presence of a magnetic field perpendicular to the nanotube and a nearby metallic gate, two forces act on the electrons: the Laplace and the…
A set of theoretical results [1-10] is reviewed, which concern calculations of energy spectra, density of energy levels, spin polarization, transport and optical properties (infrared absorption, luminescence) of semiconductor quantum dots…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We use a recently developed version of the configuration method for open shells to study electronic structure of erbium and fermium atoms. We calculate excitation energies of odd states connected to the even ground state by electric dipole…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Quantum dots inserted in semiconducting nanowires are a promising platform for the fabrication of single photon devices. However, it is difficult to fully comprehend the electro-optical behaviour of such quantum objects without correlated…
It is shown that if a potential in a nonrelativistic system of Fermi particles has a sufficiently strong singularity, anomalies (nonzero values of quantities formally equal to zero) will probably appear. For different types of singularities…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
We study transport properties of weakly interacting one-dimensional electron systems including on an equal footing thermal equilibration due to three-particle collisions and the effects of large-scale inhomogeneities. We show that…
Quantum dots are versatile systems for exploring quantum transport, electron correlations, and many-body phenomena such as the Kondo effect. While equilibrium properties are well understood through methods like the numerical renormalization…
We study the ground-state entanglement properties of nanostructured Kondo systems consisting of a pair of impurity spins coupled to a background of confined electrons. The competition between the RKKY-like coupling and the Kondo effect…
Progress in the fabrication of nanometer-scale electronic devices is opening new opportunities to uncover the deepest aspects of the Kondo effect, one of the paradigmatic phenomena in the physics of strongly correlated electrons. Artificial…
A 1D model study of charge transport in nano-devices is made by comparing multi-configuration time dependent Hartree-Fock and frozen core calculations. The influence of exchange and Coulomb correlation on the tunneling current is…