相关论文: Electrostatics in Periodic Slab Geometries I

A computer adapted fluctuation formula for the calculation of the wavevector- and frequency-dependent dielectric permittivity for interaction site models of polar fluids within the Ewald summation technique is proposed and applied to…

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…

The accurate determination of magnetic phase transitions in electronic systems is an important task of solid state theory. While numerically exact results are readily available for model systems such as the half-filled 3D Hubbard model, the…

We designed new algorithms for summing bold-line Feynman diagrams in arbitrary channels, where it can be readily modified for bare interaction series as well. When applied to magnetic channel bold-line series with on-site Hubbard…

The coupling of electric fields to the mechanics of lipid membranes gives rise to intriguing electromechanical behavior, as, for example, evidenced by the deformation of lipid vesicles in external electric fields. Electromechanical effects…

When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…

A semi-implicit two-phase double-point Material Point Method (MPM) formulation, based on the incremental fractional-step method to model large deformation geotechnical problems has been derived. The semi-implicit formulation has two…

The spectral numerical mode-matching (SNMM) method is developed to simulate the 3D layered multi-region structures. The SNMM method is a semi-analytical solver having the properties of dimensionality reduction to reduce computational costs;…

This contribution proposes the first 3D beam-to-beam interaction model for molecular interactions between curved slender fibers undergoing large deformations. While the general model is not restricted to a specific beam formulation, in the…

We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…

We develop an algorithm capable of imaging a three-dimensional object given a collection of two-dimensional images of that object that are significantly influenced by the curvature of the Ewald sphere. These two-dimensional images cannot be…

Parallel implementation of numerical adaptive mesh refinement (AMR)strategies for solving 3D elastostatic contact mechanics problems is an essential step toward complex simulations that exceed current performance levels. This paper…

We address the estimation of seismic wavefields by means of Multidimensional Deconvolution (MDD) for various redatuming applications. While offering more accuracy than conventional correlation-based redatuming methods, MDD faces challenges…

A numerical method is presented to compute the eigenmodes supported by three dimensional (3D) metamaterials using the Method of Moments (MoM). The method relies on interstitial equivalent currents between layers. First, a parabolic…

One of the main computational drawbacks in the application of 3-D iterative inversion techniques is the requirement of solving the field quantities for the updated contrast in every iteration. In this paper, the 3-D electromagnetic inverse…

Modeling contact mechanics with high contrast coefficients presents significant mathematical and computational challenges, especially in achieving strongly symmetric stress approximations for mixed formulations. Due to the inherent…

This work proposes a novel model and numerical formulation for lubricated contact problems describing the mutual interaction between two deformable 3D solid bodies and an interposed fluid film. The solid bodies are consistently described…

Manifold reconstruction has been extensively studied for the last decade or so, especially in two and three dimensions. Recently, significant improvements were made in higher dimensions, leading to new methods to reconstruct large classes…

We report a multiscale approach of broad applicability to stochastic reconstruction of multiphase materials, including porous ones. The approach devised uses an optimization method, such as the simulated annealing (SA) and the so-called…

We introduce an Eulerian approach for problems involving one or more soft solids immersed in a fluid, which permits mechanical interactions between all phases. The reference map variable is exploited to simulate finite-deformation…