Related papers: MMM2D: A fast and accurate summation method for el…
In this paper we investigate electromagnetic interactions for massive spin 2 particles in (A)dS space at linear approximation using gauge invariant description for such massive particles. We follow bottom-up approach, i.e. we begin with the…
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large…
When solving stochastic partial differential equations (SPDEs) driven by additive spatial white noise, the efficient sampling of white noise realizations can be challenging. Here, we present a new sampling technique that can be used to…
We present results illustrating the effects of using explicit summation terms for the $r^{-6}$ dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
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…
In this work, simple exact results are presented for summations in two-particle potential with long-range interactions. Polygamma function is used to evaluate summations. Results are found when a periodic media is consider. Periodic…
The contact value theorem was originally derived for Coulomb fluids of mobile charged particles in thermal equilibrium, in the presence of interfaces carrying a {\em uniform} surface charge density and in the absence of dielectric…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Inspired by so-called TVD limiter-based second-order schemes for hyperbolic conservation laws, we develop a second-order accurate numerical method for multi-dimensional aggregation equations. The method allows for simulations to be…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
This paper presents a novel exact finite element formulation of quasi-3D beam for high-fidelity analysis of functionally graded sandwich beams. Unlike conventional displacement-based elements that rely on approximate interpolation functions…
We develop a framework for constructing mixed multiscale finite volume methods for elliptic equations with multiple scales arising from flows in porous media. Some of the methods developed using the framework are already known…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…
We present a novel acceleration technique for improving the convergence of source iteration for discrete ordinates transport calculations. Our approach uses the idea of the dynamic mode decomposition (DMD) to estimate the slowly decaying…