Related papers: The Overlapping Muffin-Tin Approximation
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
The multiple scattering method T-matrix (MSTMM) can be used to solve the electromagnetic response of systems consisting of many compact scatterers, retaining a good level of accuracy while using relatively few degrees of freedom, largely…
The selfconsistent cranking approach is extended to the case of rotation about an axis which is tilted with respect to the principal axes of the deformed potential (Tilted Axis Cranking). Expressions for the energies and the intra bands…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
In this paper we suggest a new approach for the multichannel Coulomb scattering problem. The Schr\"{o}dinger equation for the problem is reformulated in the form of a set of inhomogeneous equations with a finite-range driving term. The…
Molecular optomechanics stems from the description of Raman scattering in the presence of an optical resonator using a cavity optomechanics formalism. We extend the molecular optomechanics formalism to the case of hybrid…
We discuss parallel (additive) and sequential (multiplicative) variants of overlapping Schwarz methods for the Helmholtz equation in $\mathbb{R}^d$, with large real wavenumber and smooth variable wave speed. The radiation condition is…
Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…
We present a method to analyze the metal-insulator transition (MIT) due to the band overlap mechanism. It is based on a model with the knowledge of the homogeneous electron gas, combined with results based on the quasiparticle…
Characterising large-scale quantum systems is central to fundamental physics and essential for applications of quantum technologies. While a full characterisation requires exponentially increasing resources, focusing on application-relevant…
We study ROUND-UFP and ROUND-SAP, two generalizations of the classical BIN PACKING problem that correspond to the unsplittable flow problem on a path (UFP) and the storage allocation problem (SAP), respectively. We are given a path with…
High-gain resonant nonlinear Raman scattering on trapped cold atoms within a high-fineness ring optical cavity is simply explained under a nonlinear opto-mechanical mechanism, and a proposal using it to detect frequency of micro-trap on…
We present a semiclassical analysis of the quantum propagator of a particle confined on one side by a steeply, monotonically rising potential. The models studied in detail have potentials proportional to $x^{\alpha}$ for $x>0$; the limit…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
An approximate method is proposed for the recovery of a compactly supported spherically-symmetric potential from the set of fixed-energy phase-shifts known for all angular momenta. The method reduces the inverse scattering problem to a…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
This paper is concerned with the efficient numerical treatment of 1D stationary Schr\"odinger equations in the semi-classical limit when including a turning point of first order. For the considered scattering problems we show that the wave…
Inspired by the recent work by Dietrich et al., substantiating validity of the adiabatic assumption in coupled-channel calculations, we explore the possibility of generalizing a global spherical optical model potential (OMP) to make it…
In this work, we develop a full-wave vectorial solution for the 2.5-dimensional (2.5-D), i.e., at oblique plane wave incidence, electromagnetic (EM) multiple scattering (MS) by a collection of gyrotropic cylinders. All cylinders are…