Related papers: Real-Space Spectral Approach to Orbital Magnetizat…
We present a practical implementation of the perturbation theory derived by Lynden-Bell (2015) for describing, to arbitrary precision, the orbit of a particle in an arbitrary spherically-symmetric potential. Our implementation corrects…
Quantum computation in molecular magnets is studied by solving the time-dependent Schr\"{o}dinger equation numerically. Following Leuenberger and Loss (Nature (London) 410, 789(2001)), an external oscillating magnetic field is applied to…
A first principles approach, based on the real space multiple scattering Green's function method, is presented for spin- and angle-resolved resonant photoemission from magnetic surfaces. It is applied to the Fe(010) valence band…
Following the Hilbert-P\'olya approach to the Riemann Hypothesis, we present an exact spectral realization of the nontrivial zeros of the Riemann zeta function $\zeta(z)$ with a Mellin-Barnes integral that explicitly contains it. This…
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…
Magneto-optical effect is a fundamental but broad concept in magnetic mediums. Here we propose a scheme for its quantum emulation using ultracold atoms. By representing the light-medium interaction in the quantum-emulation manner, the…
To tackle the strong multi-scale problem in the quench simulation of superconducting accelerator magnets, this work proposes a hybrid numerical method which uses two-dimensional first-order finite-elements in the magnet cross-section and…
We derive an exact formula of orbital susceptibility expressed in terms of Bloch wave functions, starting from the exact one-line formula by Fukuyama in terms of Green's functions. The obtained formula contains four contributions: (1)…
An exterior complex scaling technique is applied to compute Stark resonance parameters for two molecular orbitals ($1b_{1}$ and $1b_{2}$) represented in the field-free limit in a single-center expansion. For electric DC field configurations…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
In this paper, a spectral theorem is proved for self-adjoint cyclically compact partial integral operators in the space of functions with mixed norm, which is a Kaplansky--Hilbert module. The decomposition through eigenfunctions, integral…
We develop and validate a computational approach to nanomagnets. It is built on the spin wave approximation to a Heisenberg ferromagnet whose parameters can be calculated from a first principles theory (e.g. density functional theory). The…
Orbital magnetization is known empirically to play an important role in several magnetic phenomena, such as permanent magnetism and ferromagnetic superconductivity. Within the recently developed ''modern theory of orbital magnetization'',…
We develop a numerical method for computing with orthogonal polynomials that are orthogonal on multiple, disjoint intervals for which analytical formulae are currently unknown. Our approach exploits the Fokas--Its--Kitaev Riemann--Hilbert…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
The necessity of complex numbers in quantum mechanics has long been debated. This paper develops a real Kahler space formulation of quantum mechanics [19], asserting equivalence to the standard complex Hilbert space framework. By mapping…
This paper reviews the standard algorithm for converting spacecraft state vectors to Keplerian orbital elements with a focus on its computer implementation. It analyzes the shortcomings of the scheme as described in the literature, and…
We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates,…
The purpose of this paper is to apply deformation quantization to the study of the coadjoint orbit method in the case of real reductive groups. We first prove some general results on the existence of equivariant deformation quantization of…
The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars.…