Related papers: Atom-centered electric multipole moments dynamical…
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…
Searches for permanent electric-dipole moments (EDM) of atoms provide important constraints on competing extensions to the standard model of elementary particles. Recently proposed experiment with liquid $^{129}$Xe [M.V. Romalis and M.P.…
Understanding how specific components of the nuclear interaction shape observable properties of atomic nuclei remains a central challenge in nuclear structure research. While previous studies have focused on bulk observables such as nuclear…
We analyze the electric dipole moments (PDMs) and static electric dipole polarizabilities of the alkali--alkaline-earth (Alk-AlkE) dimers by employing finite-field coupled-cluster methods, both in the frameworks of non-relativistic and…
Electric dipole moments are extremely sensitive probes for additional sources of CP violation in new physics models. The multi-scale problem of relating the high-precision measurements with neutrons, atoms and molecules to fundamental…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…
Electromagnetic interactions of protons and alpha particles are modeled in a form that is suitable for Monte Carlo simulation of the transport of charged particles. The differential cross section (DCS) for elastic collisions with neutral…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Machine learning of scalar molecular properties such as potential energy has enabled widespread applications. However, there are relatively few machine learning models targeting directional properties, including permanent and transition…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
We observe that when an ultracold ground state cesium (Cs) atom becomes bound within the electronic cloud of an extended Cs electronic orbit, ultralong-range molecules with giant (kilo-Debye) permanent electric dipole moments form. Large…
All-atom molecular dynamics (MD) computer simulations are a valuable tool for characterizing the conformational ensembles of intrinsically disordered proteins (IDPs). IDP conformational ensembles are highly heterogeneous and contain…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
The investigation of the spectral kinetic model of the Multipole Resonance Probe (MRP) is presented and discussed in this paper. The MRP is a radio-frequency driven probe of the particular spherical design, which is suitable for the…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
We calculate the electric dipole moments (EDMs) of three-nucleon systems at leading order in pionless effective field theory. The one-body contributions that arise from permanent proton and neutron EDMs and the two-body contributions that…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
Atomic and molecular electric dipole moments are calculated within the minimal supersymmetric standard model. Present experiments already provide strong bounds on the combination of phases responsible for the dipole moments of the neutron…
Heavy polar diatomic molecules are the leading candidates in searches for the permanent electric dipole moment of the electron (eEDM). Next-generation eEDM search experiments ideally require extremely large coherence times, in large…