相关论文: Ewald summation for ion-dipole mixture under diele…
The interaction between the electric dipole moment of a trapped molecular ion and the configuration of the confined Coulomb crystal couples the orientation of the molecule to its motion. We consider the practical feasibility of harnessing…
We present a novel method to interpolate smoke and liquid simulations in order to perform data-driven fluid simulations. Our approach calculates a dense space-time deformation using grid-based signed-distance functions of the inputs. A key…
Dipolar Bose-Einstein condensates in triple-well potentials are well-suited model systems for periodic optical potentials with important contributions of the non-local and anisotropic dipole-dipole interaction, which show a variety of…
A fast and spectrally accurate Ewald summation method for the evaluation of stokeslet, stresslet and rotlet potentials of three-dimensional Stokes flow is presented. This work extends the previously developed Spectral Ewald method for…
We present a path-integral Monte Carlo estimator for calculating the dipole polarizability of interacting Coulomb plasma in the long-wavelength limit, i.e., the optical region. We present comprehensive details and method validation studies…
In this paper we present a mathematical analysis of the photoelectric effect for one-electron atoms in the framework of non-relativistic QED. We treat photo-ionization as a scattering process where in the remote past an atom in its ground…
The cross section for electron-impact single ionisation of W14+ ions has been calculated by using two different approaches, i.e., the subconfiguration averaged distorted-wave (SCADW) method and the more involved level-to-level…
We present a high precision Monte Carlo study of the spectrum of the Ising gauge theory in three dimensions in the confining phase. Using state of the art Monte Carlo techniques we are able to accurately determine up to three masses in a…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
We provide a theoretical description for the coupling between the intersubband excitations of a bi-dimensional electron gas with the electromagnetic field. This description, based on the electrical dipole gauge, applies to an arbitrary…
Phase diagrams of binary mixtures of oppositely charged colloids are calculated theoretically. The proposed mean-field-like formalism interpolates between the limits of a hard-sphere system at high temperatures and the colloidal crystals…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
In this paper, we propose a general approach for approximate simulation and analysis of delay differential equations (DDEs) with distributed time delays based on methods for ordinary differential equations (ODEs). The key innovation is that…
The transport of fluids at the nanoscale is fundamental to manifold biological and industrial processes, ranging from neurotransmission to ultrafiltration. Yet, it is only recently that well-controlled channels with cross-sections as small…
We study by Monte Carlo simulation a binary mixture of neutral and dipolar hard-spheres with non-additive diameters. With a view to understanding the interplay between population inversion for an open pore and the demixing phase…
Spectral clustering approaches have led to well-accepted algorithms for finding accurate clusters in a given dataset. However, their application to large-scale datasets has been hindered by computational complexity of eigenvalue…
We present a generalization of the coupled dipole method to the scattering of light by arbitrary periodic structures. This new formulation of the coupled dipole method relies on the same direct-space discretization scheme that is widely…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Mix-cumulants of conserved charge distributions are sensitive observables for probing properties of the QCD medium and phase transition in heavy-ion collisions. To perform precise measurements, efficiency correction is one of the most…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…