Related papers: Electron localization in the insulating state: app…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…
In this paper we present a modified localization landscape theory to calculate localized/confined electron and hole states and the corresponding energy eigenvalues without solving a (large) eigenvalue problem. We motivate and demonstrate…
We present a self-consistent theory of Anderson localization that yields a simple algorithm to obtain \emph{typical local density of states} as an order parameter, thereby reproducing the essential features of a phase-diagram of…
We study numerically the ground-state properties of the repulsive Hubbard model for spin-1/2 electrons on two-dimensional lattices with disordered on-site energies. The projector quantum Monte Carlo method is used to obtain very accurate…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
We study the transport properties of interacting electrons in a disordered quantum wire within the framework of the Luttinger liquid model. The conductivity at finite temperature is nonzero only because of inelastic electron-electron…
We study a one-dimensional model of disordered electrons (also relevant for random spin chains), which exhibits a delocalisation transition at half-filling. Exact probability distribution functions for the Wigner time and transmission…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
In this paper we describe how three qubit entanglement can be analyzed with local measurements. For this purpose we decompose entanglement witnesses into operators which can be measured locally. Our decompositions are optimized in the…
We report on the determination of the dynamical polarizability of ultracold erbium atoms in the ground and in one excited state at three different wavelengths, which are particularly relevant for optical trapping. Our study combines…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
Paralleling a previous paper, we examine single- and many-body states of relativistic electrons in an intense, rotating magnetic dipole field. Single-body orbitals are derived semiclassically and then applied to the many-body case via the…
The possibility of realizing topological insulators by spontaneous formation of electronic superstructure is theoretically investigated in a minimal two-orbital model including both the spin-orbit coupling and electron correlations on a…