Related papers: Electron localization function for non-collinear s…
The realization that electron localization in disordered systems (Anderson localization) is ultimately a wave phenomenon has led to the suggestion that photons could be similarly localized by disorder. This conjecture attracted wide…
Recently, spin splitting of non-relativistic origin in compensated antiferromagnets has drawn growing attention in condensed matter research. Although many materials, now known to exhibit such spin splitting, have been studied for decades,…
A combination of small-cluster exact-diagonalization calculations and a well-controlled approximative method is used to study the ground-state phase diagram of the spin-one-half Falicov-Kimball model extended by the spin-dependent on-site…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature…
For the structure of the thin electrical double layer~(EDL) and the property related to the EDL capacitance, we analyze boundary layer solutions (corresponding to the electrostatic potential) of a non-local elliptic equation which is a…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We analytically solve the {\it Non-Markovian} single electron spin dynamics due to hyperfine interaction with surrounding nuclei in a quantum dot. We use the equation-of-motion method assisted with a large field expansion, and find that…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
We present a comprehensive and rigorous analysis of the lowest energy configurations (LECs) of classical spin polygons characterized by arbitrary couplings between neighboring spin sites. Our study shows that these ground states exhibit…
We suggest a new spin orientation mechanism for localized electrons: $dynamic~electron~spin~polarization~provided~by~nuclear~spin~fluctuations$. The angular momentum for the electrons is gained from the nuclear spin system via the hyperfine…
The spatial non-locality (dispersion) of the transport equations results in a nonlinear dependence of the voltage drop $U$ on the distance between the points of measuring. Therefore the results of the usual two-probe measurements of the…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
We consider systems of interacting spins and study the entanglement that can be localized, on average, between two separated spins by performing local measurements on the remaining spins. This concept of Localizable Entanglement (LE) leads…
The interaction of lasers with plasmas very often leads to nonlocal transport conditions, where the classical hydrodynamic model fails to describe important microscopic physics related to highly mobile particles. In this study we analyze…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…