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Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
We present two methods for characterization of motional-mode configurations that are generally applicable to the weak and strong-binding limit of single or multiple trapped atomic ions. Our methods are essential to realize control of the…
Optically-levitated dielectric objects are promising for precision force, acceleration, torque, and rotation sensing due to their extreme environmental decoupling. While many levitated opto-mechanics experiments employ spherical objects,…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
Spin- or orbital-selective behaviours in correlated electron materials offer rich promise for spintronics or orbitronics phenomena and applications deriving from them. Strong local electronic Coulomb correlations might lead to an…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
In hierarchical triple systems, the inner binary is slowly perturbed by a distant companion, giving rise to large-scale oscillations in eccentricity and inclination, known as von-Zeipel-Lidov-Kozai (ZLK) oscillations. Stable systems with a…
The electronic states in incommensurate (IC) helical magnets are studied theoretically from the viewpoint of the localization/delocalization. It is found that in the multi-band system with relativistic spin-orbit interaction, the electronic…
A successive continuation method for locating connecting orbits in parametrized systems of autonomous ODEs is considered. A local convergence analysis is presented and several illustrative numerical examples are given.
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
We present a novel framework using Energy-Based Models (EBMs) for localizing a ground vehicle mounted with a range sensor against satellite imagery in the absence of GPS. Lidar sensors have become ubiquitous on autonomous vehicles for…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
We propose a novel variant of the Localized Orthogonal Decomposition (LOD) method for time-harmonic scattering problems of Helmholtz type with high wavenumber $\kappa$. On a coarse mesh of width $H$, the proposed method identifies local…
The aim of this article is to introduce a new methodology for constructing morphings between shapes that have identical topology. The morphings are obtained by deforming a reference shape, through the resolution of a sequence of linear…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
We present a new method for minimizing the effects of radiative depolarization in electron storage rings by use of a minimal number of special vertical orbit bumps. The bumps can be used to minimize the effects of radiative depolarization…
We introduce a variational multiscale closure modeling strategy for the numerical stabilization of proper orthogonal decomposition reduced-order models of convection-dominated equations. As a first step, the new model is analyzed and tested…
Several local elliptic coordinates are used to build a new polyelliptic coordinate system which is orthogonal and admits the separation of variables. Such coordinate systems can give the exact solutions of some unsolved problems in quantum…