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We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We attempt to get a polynomial solution to the inverse problem, that is, to determine the form of the mechanical Hamiltonian when given the energy spectrum and transition dipole moment matrix. Our approach is to determine the potential in…
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…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
This paper is a theoretical work in support of a newly proposed experiment (R. Stutz and E. Cornell, Bull. Am. Soc. Phys. 89, 76 2004) that promises greater sensitivity to measurements of the electron's electric dipole moment (EDM) based on…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
Electric dipole moments constitute highly sensitive probes for CP-violating effects beyond the Standard Model. The upper limits obtained in various precision experiments can therefore be used to strongly restrict new physics models.…
Surprisingly large spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro el. al. Science 300, 1265 (2003)) are explained using first-principles electronic structure calculations. The…
We propose indium (In) as a possible candidate for observing the permanent electric dipole moment (EDM) arising from the violations of parity (P) and time-reversal (T) symmetries. This atom has been laser cooled and therefore the…
Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…
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…
Many experiments are underway in the world to search for a non-zero electric dipole moment (EDM) of a particle with spin 1/2 such as the neutron or the electron. Finding an EDM would reveal new sources of CP violation. EDM measurements are…
In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…
We consider a bound system of particles interacting via electromagnetic forces in an external electromagnetic field, including leading relativistic corrections. Each particle has a definite mass, charge, spin, and charge radius. We…
Multi-electron giant dipole resonances of atoms in crossed electric and magnetic fields are investigated. Stationary configurations corresponding to a highly symmetric arrangement of the electrons on a decentered circle are derived, and a…
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…
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…
We show that there is a general sort of models in which it is possible to have large magnetic dipole moments for neutrinos while keeping their masses arbitrarily small. Some examples of these models are considered.
The electric dipole moment of magnetic monopoles with spin is studied in the N=2 supersymmetric gauge theory. The dipole moments of the electric charge distributions, as well as the dipole moments due to the magnetic currents, are…