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The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Coincidence reactions of the type $\svec{A}(\svec{e},e'N)B$ involving the scattering of polarized electrons from deformed polarized targets are discussed within the context of the plane--wave impulse approximation. A general expression for…
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…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
Three-nucleon forces are an essential ingredient for an accurate description of nuclear few- and many-body systems. However, implementing them directly in many-body calculations is technically very challenging. Thus, there is a need for an…
Constraint Molecular dynamics CoMD calculations have been performed for asymmetric nuclear matter (NM) by using a simple effective interactions of the Skyrme type. The set of parameter values reproducing common accepted saturation…
We determine exactly the non-retarded Casimir-Polder interaction between a neutral but polarizable particle and a perfectly reflecting sheet containing a circular hole. The calculation reveals a strong dependence of the interaction on the…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
The induced surface charges appear to diverge when dielectric particles form close contacts. Resolving this singularity numerically is prohibitively expensive because high spatial resolution is needed. We show that the strength of this…
Turbulence simulation codes can exploit the flute-like nature of plasma turbulence to reduce the effective number of degrees of freedom necessary to represent fluctuations. This can be achieved by employing magnetic coordinates of which one…
Determining the equilibrium charge of conducting spheres in plasmas is important for interpreting Langmuir probe measurements, plasma surface interactions and dust particle behaviour. The Monte Carlo code Dust in Magnetised Plasmas (DiMPl)…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
We discuss the polarization dynamics during solid effect dynamic nuclear polarization (DNP) in a central spin model that consists of an electron surrounded by many nuclei. To this end we use a recently developed formalism and validate first…
We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in…
We have studied the multipole polarizability of a graded spherical particle in a nonuniform electric field, in which the conductivity can vary radially inside the particle. The main objective of this work is to access the effects of…
Autonomous electrolyte discovery demands a computational engine that satisfies a critical trilemma: it must be fast enough for high-throughput screening, accurate enough for quantitative property prediction, and calibratable enough for…
Dynamic nuclear polarization (DNP) is a promising strategy for generating a significantly increased non-thermal spin polarization in nuclear magnetic resonance (NMR) applications thereby circumventing the need for strong magnetic fields.…
This paper proposes a scientifically reasonable polarization mode dispersion (PMD) emulator (PMDE) for coherent optical fiber transmission. Guidelines are physically correct modeling of the polarization-dispersive fiber, the time-variable…