Related papers: Accurate transferable polarization model derived f…
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.…
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…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular…
We theoretically investigate the ground state properties of ferromagnetic metal/conjugated polymer interfaces. The work is partially motivated by recent experiments in which injection of spin polarized electrons from ferromagnetic contacts…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves…
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,…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We argue that the classical form of the dipole-dipole interaction energy cannot be used to model the interaction of the bosons in a dilute Bose-Einstein condensate made of polar atoms. This fact is due to convergence of integrals, if no…
We consider a diffuse interface model describing a ternary system constituted by a conductive diblock copolymer and a homopolymer acting as solvent. The resulting dynamics is modeled by two Cahn--Hilliard--Oono equations for the copolymer…
We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping…
With the development of condensed-matter physics and nanotechnology, attention has turned to the fields near and on surfaces that result from interactions between electric dipole radiation and mesoscale structures. It is hoped that studying…
We study the electric dipole polarizability $\alpha_D$ in ${}^{208}$Pb based on the predictions of a large and representative set of relativistic and non-relativistic nuclear mean field models. We adopt the droplet model as a guide to…
Infinitesimal electric and magnetic dipoles are widely used as an equivalent radiating source model. In this paper, an improved method for dipole extraction from magnitude-only electromagnetic-field data based on genetic algorithm and…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Long-range intermolecular forces are able to steer polar molecules submerged in superfluid helium nanodroplets into highly polar metastable configurations. We demonstrate that the presence of such special structures can be identified, in a…
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…
A magnetic dipole-dipole interaction is proposed as a scintillation quenching mechanism. The interaction rate follows $R^{-6}$ as the electric dipole-dipole interaction in F$\mathrm{\ddot{o}}$ster resonance energy transfer theory. The…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…