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Electric dipole moments are extremely sensitive probes of physics beyond the Standard Model. A vibrant experimental program is in place, with the goal of improving existing bounds on the electron and neutron electric dipole moments by one…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
Searches for electric dipole moments (EDMs) in fundamental particles and quantum systems with spin are pivotal experiments at the intersection of low-energy and high-precision particle physics. These investigations offer a complementary…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
A phenomenological theory of electric double layer polarization of blocking electrode is presented solving modified Debye-Falkenhagen (MDF) equation for potential, under the impedance boundary condition. The dynamic impedance and…
In the N-B-LSSM, we calculate the electric dipole moments (EDMs) of lepton and neutron at the one loop level via the Mass Insertion Approximation (MIA). In the Standard Model (SM), charge parity (CP) violation originates only from the…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
We show, using extensive Molecular Dynamics simulations, that the dynamics of the electric double layer (EDL) is very much dependent on the wettability of the charged surface on which the EDL develops. For a wetting surface, the dynamics,…
Permanent electric dipole moments (EDMs) are sensitive probes of the symmetry structure of elementary particles, which in turn is closely tied to the baryon asymmetry in the universe. A meaningful interpretation framework for EDM…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
Permanent electric dipole moments (EDMs) violate parity and time reversal symmetry. Within the Standard Model (SM) they are many orders of magnitude below present experimental sensitivity. Many extensions of the SM predict much larger EDMs,…
The electric dipole moment (EDM) of paramagnetic atoms is sensitive to the intrinsic EDM contribution from that of its constituent electrons and a scalar--pseudo-scalar (S-PS) electron-nucleus interactions. The electron EDM and the S-PS EDM…
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…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
Conventional molecular dynamics (MD) simulations struggle when simulating particles with steeply varying interaction potentials, due to the need to use a very short time step. Here, we demonstrate that an event-driven Monte Carlo (EDMC)…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
The electric dipole moment of the electron (eEDM) can be measured with high precision using heavy polar molecules. In this paper, we report on a series of new techniques that have improved the statistical sensitivity of the YbF eEDM…
The purpose of this project is to investigate the use of charge couple devices (CCDs) to detect electrons directly. This can be done in transmission electron microscopy (TEM) for electrons over 100 KeV, but for space plasma instruments,…
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted…