Related papers: AMELI: Angular Matrix Elements of Lanthanide Ions
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
This work is aimed at the multi-configuration Hartree-Fock calculations of the 6s ionization energies of lanthanides with configurations [Xe]4f^{N}6s^{2}. Authors have used the ATSP MCHF version in which there are new codes for calculation…
Above-threshold ionization (ATI) results from strong field laser-matter interaction and it is one of the fundamental processes that may be used to extract electron structural and dynamical information about the atomic or molecular target.…
Traditional theory of many-electron atoms and ions is based on the coefficients of fractional parentage and matrix elements of tensorial operators, composed of unit tensors. Then the calculation of spin-angular coefficients of radial…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
Several algorithms have been proposed to calculate the spatial entanglement spectrum from high order Renyi entropies. In this work we present an alternative approach for computing the entanglement spectrum with quantum Monte Carlo for both…
The historical calculation of spectroscopic properties for trivalent lanthanide ions is a complex multistep process that has been prone to inaccuracies. In this work, we revise the parametric semi-empirical Hamiltonian and address…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
The Laguerre functions constitute one of the fundamental basis sets for calculations in atomic and molecular electron-structure theory, with applications in hadronic and nuclear theory as well. While similar in form to the Coulomb…
The present study examines the mathematical properties of the free-free ( f-f) matrix elements of the full electric field operator, of the multipolar Hamiltonian. Special methods are developed and applied for their computation, for the…
A general method for the reduction of coupled spherical harmonic products is presented. When the total angular coupling is zero, the reduction leads to an explicitly real expression in the scalar products within the unit vector arguments of…
We present a unified framework for the construction of localized exponential integrators that bypasses the traditional trade-off between the accuracy of global spectral methods and the efficiency of sparse finite differences. By evaluating…
The Landauer approach provides a conceptually simple way to calculate the intrinsic thermoelectric (TE) parameters of materials from the ballistic to the diffusive transport regime. This method relies on the calculation of the number of…
The eigenvalue of a Hamiltonian, $\mathcal{H}$, can be estimated through the phase estimation algorithm given the matrix exponential of the Hamiltonian, $exp(-i\mathcal{H})$. The difficulty of this exponentiation impedes the applications of…
Slater-Condon rules are at the heart of any quantum chemistry method as they allow to simplify $3N$-dimensional integrals as sums of 3- or 6-dimensional integrals. In this paper, we propose an efficient implementation of those rules in…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface of metallic materials. The method introduces a set of numerically calculated generalized…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…