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Twist-engineering of the electronic structure of van-der-Waals layered materials relies predominantly on band hybridization between layers. Band-edge states in transition-metal-dichalcogenide semiconductors are localized around the metal…
We study quadrupole and monopole core polarization using harmonic oscillator wave functions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…
Context: Quasar variability can potentially unlock crucial insights into the accretion process. Understanding how this variability is influenced by wavelength is crucial for validating and refining quasar variability models. Aims: This…
The evolution of thin axisymmetric viscous accretion disks is a classic problem in astrophysics. While models based on this simplified geometry provide only approximations to the true processes of instability-driven mass and angular…
Auger decay is a relaxation process of core-vacant states in atoms and molecules, in which one valence electron fills the core vacancy while a second one is emitted. These states pose a challenge to electronic-structure theory, because they…
We often encounter a situation that black hole solutions can be regarded as continuous deformations of simpler ones, or modify general relativity by continuous parameters. We develop a general framework to compute high-order perturbative…
Using the anelastic approximation of linearised hydrodynamic equations, we investigate the development of axially symmetric small perturbations in thin Keplerian discs. The sixth-order dispersion equation is derived and numerically solved…
An posteriori error analysis for the virtual element method (VEM) applied to general elliptic problems is presented. The resulting error estimator is of residual-type and applies on very general polygonal/polyhedral meshes. The estimator is…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
In this paper, we propose an eXtended Virtual Element Method (X-VEM) for two-dimensional linear elastic fracture. This approach, which is an extension of the standard Virtual Element Method (VEM), facilitates mesh-independent modeling of…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Quadratic quasinormal modes encode fundamental properties of black hole spacetimes. They are also one of the key ingredients of nonlinearities of General Relativity in the ringdown stage of binary black hole coalescence. In this work, we…
Symmetric orthogonalization via SVD, and closely related procedures, are well-known techniques for projecting matrices onto $O(n)$ or $SO(n)$. These tools have long been used for applications in computer vision, for example optimal 3D…
We present our simulation tool JCMmode for calculating propagating modes of an optical waveguide. As ansatz functions we use higher order, vectorial elements (Nedelec elements, edge elements). Further we construct transparent boundary…
This work presents a Virtual Element Method (VEM) formulation tailored for two-dimensional axisymmetric problems in linear elasticity. By exploiting the rotational symmetry of the geometry and loading conditions, the problem is reduced to a…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
An earlier finding that the van der waals radii are related to their de broglie wavelengths for some non-metallic elements has been extended here to show that in fact, they vary linearly with the ground state bohr radii for all the elements…
Analytic formulas to calculate statistical uncertainties of $v_{n}\{2k\}$ harmonics extracted from the Q-cumulants are presented. The Q-cumulants are multivariate polynomial functions of the weighted means of $2m$-particle azimuthal…
We demonstrate with LSDA+U calculations that x-ray scattering at the K edge of Mn is sensitive to orbital ordering in one energy range and Jahn-Teller distortion in another. Contrary to what is suggested by atomic or cluster models used to…
We consider the vector wave equation on the Schwarzschild spacetime, which can be considered as coming from the harmonic (or Lorenz) gauge fixed Maxwell equations. After a separation of variables, the radial mode equations form a…