Related papers: Accurate biomolecular simulations account for elec…
Biological membranes are capacitors that can be charged by applying a field across the membrane. The charges on the capacitor exert a force on the membrane that leads to electrostriction, i.e. a thinning of the membrane. Since the force is…
Searches for violations of the fundamental symmetries of parity P and time reversal T in atomic and molecular systems provide a powerful tool for precise measurements of the physics of and beyond the standard model. In this work, we…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
We perform a theoretical study of vacuum polarization corrections to the hyperfine structure in many-electron atoms. Calculations are performed for systems of interest for precision atomic tests of fundamental physics belonging to the…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
A theoretical investigation of the radiative capture of an electron into a bound state of heavy, hydrogen-like ion is presented. Special attention is paid to the question of how the linear polarization of the emitted radiation is affected…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
The contribution of virtual excitations to the energy levels of electronic and muonic hydrogen is investigated combining a model-independent approach for the main part with quark model predictions for the remaining corrections. Precise…
A comparison between an analytical calculation of the polarizability of a mesoscopic interacting system in the random phase approximation and numerical exact diagonalization results is presented. While for weak interactions the analytical…
We present a new simple self-consistent field theory of the polarizable flexible polymer chain under the external constant electric field with account for the many-body electrostatic dipole correlations. We show the effect of electrostatic…
To simulate a macroscopic system from a simulation cell, a direct summation of the elastic fields produced by periodic images can be used. If the cell contains a non-zero elastic dipole component, the sum is known to be conditionally…
Interesting electrical polarity in nanoclusters usually requires the polarizability to exceed the value R^3 of the classical sphere of radius R. We clarify how this occurs naturally in single electron quantum systems, and relate it to the…
Electron scattering Coulomb form factors for the single-particle quadrupole transitions in $p$-shell $^{10}$B nucleus have been studied. Core polarization effects are included through a microscopic theory that includes excitations from the…
Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems…
Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the…
Future high-energy $e^+e^-$ colliders will provide some of the most precise tests of the Standard Model. Statistical uncertainties on electroweak precision observables and triple gauge couplings are expected to improve by orders of…
Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…