Related papers: Real-space first-principles approach to orbitronic…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
We present three new semi-Lagrangian methods based on radial basis function (RBF) interpolation for numerically simulating transport on a sphere. The methods are mesh-free and are formulated entirely in Cartesian coordinates, thus avoiding…
Oxide heterostructures allow for detailed studies of 2D electronic transport phenomena. Herein, different facets of magnetotransport in selected spin-orbit-coupled systems are analyzed and characterized by their single-band and multiband…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
A general approach is derived for constructing an effective spin-orbit Hamiltonian for nonmagnetic materials, which is useful for calculating spin-dependent properties near an arbitrary point in momentum space with pseudospin degeneracy.…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
The simulation of quantum transport in a realistic, many-particle system is a nontrivial problem with no quantitatively satisfactory solution. While real-time propagation has the potential to overcome the shortcomings of conventional…
Orbital differentiation is a common theme in multiorbital systems, yet a complete understanding of it is still missing. Here, we consider a minimal model for orbital differentiation in Hund metals with a highly accurate method: We use the…
Sliced optimal transport reduces optimal transport on multi-dimensional domains to transport on the line. More precisely, sliced optimal transport is the concatenation of the well-known Radon transform and the cumulative density transform,…
We present an ab initio theory of core- and valence resonant inelastic x-ray scattering (RIXS) based on a real-space multiple scattering Green's function formalism and a quasi-boson model Hamiltonian. Simplifying assumptions are made which…
We study the spin-charge coupled transport in a two-dimensional electron system using the method of quasiclassical ($\xi$-integrated) Green's functions. In particular we derive the Eilenberger equation in the presence of a generic…
Magneto-optical techniques have become essential tools in spintronics, enabling the investigation of spin dynamics in the ultrafast regime. A key challenge in this field has been to accurately isolate the contributions to magneto-optical…
The interplay of spin-orbit-coupling and strong electronic correlations is studied for the single-layer and the bilayer compound of the strontium ruthenate Ruddlesden-Popper series by a combination of first-principles band-structure theory…
Spin accumulation is a crucial but imprecise concept in spintronics. In metal-based spintronics it is characterized in terms of semiclassical distribution functions. In semiconductors with a strong spin-orbit coupling the spin accumulation…
The many-body physics of higher-spin systems is expected to host qualitatively new matter phases, but realizing them requires the controllable multispin interactions that can be tuned independently for each spin component. Here we propose a…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We generalize a Landauer-type formula, using a real$\otimes$spin-space Green function technique, to treat spin-dependent transport in quantum-coherent conductors attached to two ferromagnetic contacts. The formalism is employed to study the…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…