Related papers: Completely Multipolar Model as a General Framework…
The electrostatic modeling of conductors is a fundamental challenge in various applications, including the prediction of parasitic effects in electrical interconnects, the design of biasing networks, and the modeling of biological,…
We outline the general framework of machine learning (ML) methods for multi-scale dynamical modeling of condensed matter systems, and in particular of strongly correlated electron models. Complex spatial temporal behaviors in these systems…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and…
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…
A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the…
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…
The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
To describe the interactions in magnetically soft particle systems either numerical full-field methods or dipole models are used. Whereas the former are computationally challenging, simple dipole interactions are largely underestimating the…
We propose a one-channel, simple model to describe the dynamics of ultracold dipolar molecules around a F\"orster resonance. Slightly above a specific electric field, a collisional shielding can take place, suppressing the molecular losses…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
Multipoles provide a systematic framework for describing the electronic structures of quantum materials from a symmetry perspective. Thermodynamic multipole moments in crystalline solids exhibit direct microscopic connections to certain…
We present a model for molecular materials made up of polar and polarizable molecular units. A simple two state model is adopted for each molecular site and only classical intermolecular interactions are accounted for, neglecting any…
In this thesis, we develop a simple model potential for polar molecules that effectively and accurately represents the thermodynamics of dilute gases. This potential models dipolar interactions, with a nonpolar spherical component, as seen…
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms.…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…