Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
The relation between the properties of a specific crystallographic site and the properties of the full crystal is discussed by using spherical tensors. The concept of spherical tensors is introduced and the way it transforms under the…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
Two trace formulas for the spectra of arbitrary Hermitian matrices are derived by transforming the given Hermitian matrix $H$ to a unitary analogue. In the first type the unitary matrix is $e^{i(\lambda\II - H)}$ where $\lambda$ is the…
The asymptotic restriction problem for tensors can be reduced to finding all parameters that are normalized, monotone under restrictions, additive under direct sums and multiplicative under tensor products, the simplest of which are the…
Determining the local symmetry of luminescent centers in crystals is critical for understanding and controlling their optical transitions, yet current methods are limited by stringent experimental requirements and ambiguous symmetry…
We present a method of extracting information about topological order from the ground state of a strongly correlated two-dimensional system represented by an infinite projected entangled pair state (iPEPS). As in Phys. Rev. B 101, 041108…
We propose a matrix-free algorithm for evaluating linear combinations of $\varphi$-function actions, $w_i := \sum_{j=0}^{p} \alpha_i^{\,j}\,\varphi_j(t_i A)v_j$ for $i=1\colon r$, arising in exponential integrators. The method combines the…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
The efficiency of optical trapping is determined by the atomic dynamic dipole polarizability, whose real and imaginary parts are associated with the potential energy and photon-scattering rate respectively. In this article we develop a…
We extend earlier international efforts to optimise hexahedral-based spectral element methods on GPUs and vectorised CPUs to mixed element meshes additionally involving prismatic, pyramidic, and tetrahedral shapes using tensorial…
A simple approximate relationship between the ground-state eigenvector and the sum of matrix elements in each row has been established for real symmetric matrices with non-positive off-diagonal elements. Specifically, the $i$-th components…
We present a generalized, data-driven collisional operator for one-component plasmas, learned from molecular dynamics simulations, to extend the collisional kinetic model beyond the weakly coupled regime. The proposed operator features an…
We present an extension of the L\"owdin strategy to find arbitrary matrix elements of generic Slater determinants. The new method applies to arbitrary number of fermionic operators, even in the case of a singular overlap matrix.
Transfer matrices and matrix product operators play an ubiquitous role in the field of many body physics. This paper gives an ideosyncratic overview of applications, exact results and computational aspects of diagonalizing transfer matrices…
This is a companion report for the paper "Transverse electric scattering on inhomogeneous objects: Spectrum of integral operator and preconditioning" by the present authors. In this report we formulate the two-dimensional transverse…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
We consider a specific form of explicitly correlated Gaussians -- with tensor pre-factors -- which appear naturally when dealing with certain few-body systems in nuclear and particle physics. We derive analytic matrix elements with these…
The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…
We introduce a recipe to estimate the low-energy scattering parameters of a quantum few-body system - scattering length, effective range, and shape parameter - by using only discrete state calculations. We place the system in an artificial…
Pendry and MacKinnon meaningful discretization of Maxwell's equations was put forward specifically as part of a finite-element numerical algorithm. By contrast with a numerical approach, in the same spirit evoked by the relationships…