Related papers: Atom-centered electric multipole moments dynamical…
Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the…
We define and calculate the mass multipole moments of a material body of mass $M$ and electric charge $Q$ tidally deformed by a particle of mass $m \ll M$ and charge $q \ll Q$ placed at a distance $r_0$ from the body. Given $Q/M$ and $r_0$,…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
In this work, we have studied the permanent electric dipole moments of singly charged aluminium monohalides in their electronic ground state, X$^2\Sigma$, using Kramers-restricted relativistic configuration interaction method. We report our…
Multipoles provide a systematic framework for describing the electronic structures of quantum materials from a symmetry perspective. Thermodynamic multipole moments in crystalline solids exhibit direct microscopic connections to certain…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Describing long-ranged electrostatics using short-ranged pair potentials is appealing since the computational complexity scales linearly with the number of particles. The foundation of this approach is to mimic the long-ranged medium…
The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…
Interaction with the axion dark matter (DM) field generates an oscillating nuclear electric dipole moment (EDM) with a frequency corresponding to the axion's Compton frequency. Within an atom, an oscillating EDM can drive electric dipole…
Electric dipole moment (EDM) experiments are at the fore-front of search for physics beyond the standard model. The next generation searches promise to improve by several orders of magnitude the current EDM sensitivity levels.
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Four types of atomic-scale multipoles, electric, magnetic, magnetic toroidal, and electric toroidal multipoles, give a complete set to describe arbitrary degrees of freedom for coupled charge, spin, and orbital of electrons. We here present…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We present a machine learning model for predicting the electric dipole moment of diatomic molecules using only the atomic properties of the constituent atoms. Our model can screen the entire periodic table and identify the molecules with…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
We revisit the electric dipole moments (EDMs) of quarks and leptons in the Minimal Supersymmetric Standard Model (MSSM) with trilinear $R$-parity violation (RPV). In this framework, EDMs are induced at the two-loop level via RPV…