Related papers: Symmetrized Drude Oscillator Force Fields Improve …
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
For the first time, we have studied the impact of magnetic polarizability of a neutral metallic particle on the dynamical Casimir-Polder force, when the particle is uniformly moving with relativistic velocity parallel to the surface of an…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
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…
In silico models of cardiac electromechanics couple together mathematical models describing different physics. One instance is represented by the model describing the generation of active force, coupled with the one of tissue mechanics. For…
We derive a concise and general expression of the energy dissipation rate for coupled oscillators rotating on circular trajectories by unifying the nonequilibrium aspects with the nonlinear dynamics via stochastic thermodynamics. In the…
A thorough analysis is presented of the class of central fields of force that exhibit: (i) dimensional transmutation and (ii) rotational invariance. Using dimensional regularization, the two-dimensional delta-function potential and the…
This work sets the exact equations for the quasiclassical response function and susceptibility of a Brownian particle immersed in a bath of quantum harmonic oscillators driving by nonlinear harmonic potentials. A delta force perturbation…
Photovoltaic effect of neutral atoms using inhomogeneous light in double-trap opened system is studied theoretically. Using asymmetric external driving field to replacing original asymmetric chemical potential of atoms, we create…
The influence of oscillating quadrupole fields on atomic energy levels is examined theoretically and general expressions for the quadrupole matrix elements are given. The results are relevant to any ion-based clock in which one of the clock…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
A system of active colloidal particles driven by harmonic potentials to oscillate about the vertices of a regular polygon, with hydrodynamic coupling between all particles, is described by a piece-wise linear model which exhibits various…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Based on a plausible requirement for the ground state density, we introduce a novel one-dimensional (1D) atomic model potential for the 1D simulation of the quantum dynamics of a single active electron atom driven by a strong, linearly…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
Shell-model calculations of the electric dipole (E1) polarizability have been performed for the ground state of selected p- and sd-shell nuclei, substantially advancing previous knowledge. Our results are slightly larger compared with the…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
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,…