From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant
on Earth. Molecular-level structure and dynamics at these interfaces are key for …

We present a systematically improvable density fitting scheme designed for accurate
Coulomb potential evaluation of periodic and molecular systems. The method does not …

Understanding how colloidal soft materials interact with light is crucial to the rational design
of optical metamaterials. Electromagnetic simulations are computationally expensive and …

Gel assemblies of functional nanoparticles, reversibly associated into percolating networks
using bifunctional linking molecules, offer promise as versatile materials platforms …

The multilevel summation method (MSM) offers an efficient algorithm utilizing convolution for
evaluating long-range forces arising in molecular dynamics simulations. Shifting the balance …

Density functional tight binding (DFTB) is an approximate density functional based quantum
chemical simulation method with low computational cost. In order to increase its accuracy …

We compare the effectiveness of solving Dirichlet–Neumann problems via the Craig–Sulem
(CS) expansion, the Ablowitz-Fokas-Musslimani (AFM) implicit formulation, the dual AFM …

We develop a fast method for computing the electrostatic energy and forces for a collection
of charges in doubly periodic slabs with jumps in the dielectric permittivity at the slab …

We present a fast and accurate algorithm for the evaluation of nonlocal (long-range)
Coulomb and dipole-dipole interactions in free space. The governing potential is simply the …

Many different simulation methods for Stokes flow problems involve a common
computationally intense task—the summation of a kernel function over O (N 2) pairs of …