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Radioactive molecules provide a powerful new platform in the search for new physics at energy scales complementary to high-energy particle colliders. By combining enhancements from nuclear properties with the sensitivity and control offered…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
A permanent electric dipole moment (EDM) of a particle or system is a separation of charge along its angular-momentum axis and is a direct signal of T-violation and, assuming CPT symmetry, CP violation. For over sixty years EDMs have been…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial charge distributions from ab initio molecular dynamics…
Cell proliferation and cell movement are fundamentally stochastic processes which lead to variability in the growth and spatial structure of cell populations in many biological settings, such as cell invasion, wound healing, and tumour…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
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…
The spontaneous relaxation rates for an atom in free space and close to an absorbing surface are calculated to various orders of the electromagnetic multipole expansion. The spontaneous decay rates for dipole, quadrupole and octupole…
Electromagnetism is the energy originating from an electric charge. Our purpose is to enlarge Maxwell. Include the charge transfer phenomenology. A four bosons electromagnetism is derived. An EM completeness is achieved. The charge's set…
Electromagnetic fields with complex spatial variation routinely arise in Nature. We study the response of a small molecule to monochromatic fields of arbitrary three-dimensional geometry. First, we consider the allowed configurations of the…
Within the classical Maxwell-Chern-Simons limit of the Standard-Model Extension (SME), the emission of light by uniformly moving charges is studied confirming the possibility of a Cherenkov-type effect. In this context, the exact radiation…
Searches for the permanent electric dipole moments (EDMs) of molecules, atoms, nucleons and nuclei provide powerful probes of CP violation both within and beyond the Standard Model (BSM). The interpretation of experimental EDM limits…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
Optical properties of natural or designed materials are determined by the electromagnetic multipole moments that light can excite in the constituent particles. In this work we present an approach to calculate the multipole excitations in…
We develop a full-wave electromagnetic (EM) theory for calculating the multipole decomposition in two-dimensional (2-D) structures consisting of isolated, arbitrarily shaped, inhomogeneous, anisotropic cylinders or a collection of such. To…
In this article we study some classical aspects of Podolsky Electrodynamics in the static regime. We develop the multipole expansion for the theory in both the electrostatic and the magnetostatic cases. We also address the problem of…
Machine learning offers a powerful framework for validating and predicting atomic mass. We compare three improved neural network methods for representation and extrapolation for atomic mass prediction. The powerful method, adopting a…
The Mean Spherical Approximation (MSA) is a commonly-used thermodynamic theory for computing the energetics of ions in the primitive model (i.e., charged hard-sphere ions in a background dielectric). For the excess chemical potential,…