相关论文: Rules for Minimal Atomic Multipole Expansion of Mo…
Charge regulation is an important aspect of electrostatics in biological and colloidal systems, where the charges are generally not fixed, but depend on the environmental variables. Here, we analyze the charge regulation mechanism in…
Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. While previous implementations have been limited to atomic monopole charge…
Natural optical activity is the paradigmatic example of an effect originating in the weak spatial inhomogeneity of the electromagnetic field on the atomic scale. In molecules, such effects are well described by the multipole theory of…
Recent theoretical results renewed the interest in charged particle multiplicity distributions. The Shannon entropy of such distributions is conjectured to be related to the entanglement or von Neumann entropy of partonic quantum system. In…
A non-relativistic, charged-particle beam is placed into a crossed magnetic field. For such a system, the nonlinear electrostatic oscillations generation in the different degrees of the beam freedom may be triggered by the energy/momentum…
Searches for intrinsic electric dipole moments (EDMs) of nucleons, atoms and molecules are precision flavor-diagonal probes of new $CP$-odd physics, as motivated by the need to explain the matter-antimatter asymmetry in the universe. We…
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…
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…
There is a commonly recognized paradigm in which a multipartite quantum system described by a density matrix having no product eigenbasis is considered to possess nonclassical correlation. Supporting this paradigm, we define two entropic…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
In continuous process plants controlled by model predictive control, model-plant mismatch (MPM), due to the aging of processes, causes degradation of control performance. We propose a concept called Model Life Extension (MLE) and its…
The expression for the intensity of the electromagnetic field radiation is derived in the approximation next to the dipole one. The presented approach is based on fundamental equations from the introductory course on classical…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body interaction models respecting physical symmetries.…
Quasimolecules, which consist of two differently excited atoms in a resonantly excited gas, are considered. The energy of dissociation and typical sizes of such molecules are calculated in the first order of quantum-mechanical perturbation…
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems…
Multi Expression Programming (MEP) is a Genetic Programming variant which encodes multiple solutions in a single chromosome. This paper introduces and deeply describes several strategies for solving binary and multi-class classification…
A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. As the result the free energy has to be recalculated which…