相关论文: What is the diatomic molecule with the largest dip…

We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show…

The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…

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…

Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…

The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…

The molecular electrostatic potential (MEP) is a key quantity for describing and predicting intermolecular and ion-molecule interactions. Here, we assess the ability of machine-learning (ML) models to infer the MEP, based on the equivariant…

The electric dipole moments (EDMs) of neutron-odd nuclei with even protons are systematically evaluated. We first derive the relation between the EDM and the magnetic moment operators by making use of the core polarization scheme. This…

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…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…

Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…

Electromagnetic multipole expansion theory underpins nanoscale light-matter interactions, particularly within subwavelength meta-atoms, paving the way for diverse and captivating optical phenomena. While conventionally brute force…

Upper limits on the electric dipole moments (EDM) of elementary particles and atoms are presented, and their physical implications are discussed. The bounds following from the neutron and atomic experiments are comparable. In particular,…

We present a model which determines the correct value of the magnetic dipole moment of the electron. By this, we find a physical meaning for the electron spin.

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…

We present the results of our quantum annealing computations of the permanent electric dipole moments of several molecules. By applying an electric field as a perturbation and measuring the corresponding energy responses, the molecular…

We explore the possibilities for a next-generation electron-electric-dipole-moment experiment using ultracold heteronuclear diatomic molecules assembled from a combination of radium and another laser-coolable atom. In particular, we…

Intrinsic EDMs in microscopic systems at a level of sensitivity achievable in experiments under way or foreseen are predicted in supersymmetric unified theories. I describe this and other sources of measurable EDMs and I show how these…

If supersymmetric unification is true, we show how the combined effort of several experiments under way to try to measure an electric dipole moment of the electron or of the neutron has a significant chance not only of producing a positive…

Permanent electric dipole moments (EDMs) of fundamental particles such as the electron are signatures of parity and time-reversal violation due to physics beyond the standard model. EDM measurements probe new physics at energy scales well…