相关论文: Rules for Minimal Atomic Multipole Expansion of Mo…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
It is shown that conserved charges associated with a specific subclass of gauge symmetries of Maxwell electrodynamics are proportional to the well known electric multipole moments. The symmetries are residual gauge transformations surviving…
We propose extensions and improvements of the statistical analysis of distributed multipoles (SADM) algorithm put forth by Chipot et al. in [6] for the derivation of distributed atomic multipoles from the quantum-mechanical electrostatic…
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work, we introduce FieldMACE, an extension…
Light-matter interaction models invariably rely on the multipole expansion of the electromagnetic potentials generated by complex charge distributions. These multipoles are typically taken to be traceless, however, for a correct evaluation…
After a systematic introduction of some formulae for the energy radiated by localized electric charges and currents, one considers the multipole radiation and the reduction of the multipole tensors to the symmetric traceless ones.
We introduce a technique to decompose the scattered near field of two-dimensional arbitrary metaatoms into its multipole contributions. To this end we expand the scattered field upon plane wave illumination into cylindrical harmonics as…
Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma's microscopic structure. From the…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
Multipacting (MP) is a resonant electron discharge, often plaguing radiofrequency structures, produced by the synchronization of emitted electrons with the RF fields and by the electron multiplication at the impact point with the surface of…
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the "minimal corrections" to a reference-set of PACs necessary…
The multipole expansion of the polarization interaction between a charged particle and an electrically charged particle has long been known to be asymptotic in nature, i.e. the multiple expansion diverges at any finite distance from the…
A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…
Many-body approaches for atomic nuclei generally rely on a basis expansion of the nuclear states, interactions, and current operators. In this work, we derive the representation of the magnetic dipole operator in plane-wave and…
We review three different approaches for the calculation of electromagnetic multipoles, namely the Cartesian primitive multipoles, the Cartesian irreducible multipoles and the spherical multipoles. We identify the latter as the best suited…
A theory of electron detachment from atoms or negative ions by a superposition of a static and a laser (or, more generally, ac) fields, parallel to each other, is developed in the case when the photon energy and the field amplitude are much…
We discuss the multipolar expansion of the electromagnetic field with an emphasis on the radiated field. We investigate if the employment of Jefimenko's equations brings a new insight into the calculation of the radiation field. We show…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
The minimal supersymmetric standard model (MSSM) particles can generate loop-level radiative corrections that contribute to the electric dipole moment (EDM) of an electron. The upper bound on the EDM can therefore be used for delineating…
In this letter a general method for expanding paraxial beams into multipolar electromagnetic fields is presented. This method is applied to the expansion of paraxial modes with orbital angular momentum (OAM), showing how the paraxial OAM is…