相关论文: Dispersion without many-body density distortion: A…

An exact discretization method is being developed for solving linear systems of ordinary fractional-derivative differential equations with constant matrix coefficients (LSOFDDECMC). It is shown that the obtained linear discrete system in…

The gradient discretisation method (GDM) is a generic framework for designing and analysing numerical schemes for diffusion models. In this paper, we study the GDM for the porous medium equation, including fast diffusion and slow diffusion…

Motivated by a recent experiment by ENS group on the mixture of Bose and Fermi superfluids (arxiv:1404.2548), we investigate the effective scattering between a bosonic atom and a molecule(dimer) of fermion atoms. It is found that the…

Recent work has shown that a fully many-body treatment of noncovalent interactions, such as that given by the method of many-body dispersion (MBD), is vital to accurately modeling the structure and energetics of many molecular systems with…

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…

In this work, we assess the internal dynamics of particles in liquid-solid fluidized beds using an unresolved CFD-DEM model. We use the Nearest Neighbors Method (NNM) and the mixing index based on the principal component analysis proposed…

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…

Radio emission propagating over an Earth-pulsar line of sight provides a unique probe of the intervening ionized interstellar medium (ISM). Variations in the integrated electron column density along this line of sight, or dispersion measure…

Due to it's simplicity the diffuse mismatch model (DMM) remains a popular description of phonon transmission across solid-solid boundaries. However, it remains unclear in which situations the DMM should be expected to be a valid model of…

Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…

Chemically-active colloids modify the concentration of chemical solutes surrounding them in order to self-propel. In doing so, they generate long-ranged hydrodynamic flows and chemical gradients that modify the trajectories of other…

The conventional Perfectly Matched Layer (PML) is unstable for certain kinds of anisotropic media. This instability is intrinsic and independent of PML formulation or implementation. The Multi-axial PML (MPML) removes such instability using…

We develop a new, efficient, and accurate method to simulate frequency-domain borehole electromagnetic (EM) measurements acquired in the presence of three-dimensional (3D) variations of the anisotropic subsurface conductivity. The method is…

A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…

The Diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer, using q-TIP4P/F, one of the most simple, empirical water models with flexible monomers. The bias in the time step ($\Delta\tau$) and population size…

A novel 3-D higher-order finite-difference time-domain framework with complex frequency-shifted perfectly matched layer for the modeling of wave propagation in cold plasma is presented. Second- and fourth-order spatial approximations are…

A distribution matcher (DM) encodes a binary input data sequence into a sequence of symbols with a desired target probability distribution. Several DMs, including shell mapping and constant-composition distribution matcher (CCDM), have been…

A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…

In this study, we investigate the dispersive properties of smoothed particle magnetohydrodynamics (SPM) in a strongly magnetized medium by using linear analysis. In modern SPM, a correction term proportional to the divergence of the…

CFD-DEM is used to simulate solid-fluid systems. DEM models the motion of discrete particles while CFD models the fluid phase. Coupling both necessitates the calculation of the void fraction and the solid-fluid forces resulting in a…