Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
A new approach to precise determination of atomic matrix elements is described whereby measurement of spectral locations of zeros in the Rayleigh scattering cross-section allows frequency-domain extraction of matrix elements in terms of a…
The calculation of off-diagonal matrix elements has various applications in fields such as nuclear physics and quantum chemistry. In this paper, we present a noisy intermediate scale quantum algorithm for estimating the diagonal and…
A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and…
We introduce a method for calculating individual elements of matrix functions. Our technique makes use of a novel series expansion for the action of matrix functions on basis vectors that is memory efficient even for very large matrices. We…
This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…
Scattering of electromagnetic waves by many small particles of arbitrary shapes is reduced rigorously to solving linear algebraic system of equations bypassing the usual usage of integral equations. The matrix elements of this linear…
Cartesian harmonic tensors are completely symmetric traceless tensors in three dimensional space constructed from the direct product of unit vectors. They are useful in generating expressions for the angular coupling of spherical harmonics…
An adaptive finite element method is presented for the elastic scattering of a time-harmonic plane wave by a periodic surface. First, the unbounded physical domain is truncated into a bounded computational domain by introducing the…
Lightshift of a state due to the applied laser in an atomic system vanishes at the tune-out wavelengths ($\lambda_T$s). Similarly, differential light shift of a transition vanishes at the magic wavelengths ($\lambda_{magic}$s). In many of…
The numerical calculation of optical properties (extinction, absorption, scattering and polarisation efficiencies) is often time-consuming for non-spherical and inhomogeneous particles. Where possible analytical methods are therefore to be…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We present the first implementation of AI agents into the design and optimization of detectors in high-energy physics experiments via a bilevel optimization framework that vertically integrates detector geometry, front-end digitization, and…
QCD matrix elements of axial and vector currents between nucleons are required for the Monte Carlo reconstruction of the energy of neutrinos that are detected in long baseline oscillation experiments in the quasi-elastic regime. The…
We prove the decomposition of arbitrary diagonal operators into tensor and matrix products of smaller matrices, focusing on the analytic structure of the resulting formulas and their inherent symmetries. Diagrammatic representations are…
Periodic Anderson model (PAM), where local electron orbitals interplay with itinerant electronic carriers, plays an essential role in our understanding on heavy fermion materials. Motivated by recent proposal of simulating Kondo lattice…
We revisit an algorithm constructing elliptic tori, that was originally designed for applications to planetary hamiltonian systems. The scheme is adapted to properly work with models of chains of $N+1$ particles interacting via anharmonic…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…