Related papers: Level occupation switching with density functional…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
Level shift operators describe the second order displacement of eigenvalues under perturbation. They play a central role in resonance theory and ergodic theory of open quantum systems at positive temperatures. We exhibit intrinsic…
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…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…
Using Green's function equation of motion within Lacroix decoupling scheme, we examine the thermoelectric transport features of a strongly interacting quantum dot coupled between metallic leads. We demonstrate that a qualitative description…
For hopping transport in disordered materials, the mobility of charge carriers is strongly dependent on temperature and the electric field. Our numerical study shows that both the energy distribution and the mobility of charge carriers in…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
In this work we analyze the nonequilibrium transport through a quantum impurity (quantum dot or molecule) attached to ferromagnetic leads by using a hybrid numerical renormalization group-time-dependent density matrix renormalization group…
We consider Kondo impurity systems with multiple local orbitals, such as rare earth ions in a metallic host or multi--level quantum dots coupled to metallic leads. It is shown that the multiplet structure of the local orbitals leads to…
We present a general description of low temperature transport through a quantum dot with any number of electrons at filling factor $1<\nu <2$. We provide a general description of a novel Kondo effect which is turned on by application of an…
We investigate nonlinear thermoelectric transport through quantum impurity systems with strong on-site interactions. We show that the steady-state transport through interacting quantum impurities in contact with electron reservoirs at…
The linear and nonlinear transport through a multi-level lateral quantum dot connected to two leads is investigated using a generalized finite-$U$ slave-boson mean field approach. For a two-level quantum dot, our calculation demonstrates a…
We theoretically study transport properties in one-dimensional interacting quasiperiodic systems at infinite temperature. We compare and contrast the dynamical transport properties across the many-body localization (MBL) transition in…
First principle density functional theory (DFT) calculations on the high temperature phase of layered triangular lattice system NaTiO$_2$ have revealed that there exists a collective electronic state energetically close to the ground state…
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition levels (CTLs) can depend on temperature, requiring accurate…
We study the competition between Kondo physics and dissipation within an Anderson model of a magnetic impurity level that hybridizes with a metallic host and is also coupled, via the impurity charge, to the displacement of a bosonic bath…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Within the frame of quantum dissipation theory, we develop a new hierarchical equations of motion theory, combined with the small polaron transformation. We fully investigate the electron transport of a single attractive impurity system…