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We present the pseudo-particle multipole method (P2M2), a new method to handle multipole expansion in fast multipole method and treecode. This method uses a small number of pseudo-particles to express multipole expansion. With this method,…
The Lagrangian vortex method offers an alternative numerical approach for direct numerical simulation of turbulence. The fact that it uses the fast multipole method (FMM)--a hierarchical algorithm for N-body problems with highly scalable…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
This paper presents an accelerated quadrature scheme for the evaluation of layer potentials in three dimensions. Our scheme combines a generic, high order quadrature method for singular kernels called Quadrature by Expansion (QBX) with a…
Each single domain nano-magnet acts as a magnetic dipole in addition it oscillates its magnetization about the easy axis and rotates coherently depending upon temperature and anisotropy. In an ensemble of nano-magnets, the relaxation time…
We consider fast kernel summations in high dimensions: given a large set of points in $d$ dimensions (with $d \gg 3$) and a pair-potential function (the {\em kernel} function), we compute a weighted sum of all pairwise kernel interactions…
To address the magnetization dynamics in ferromagnetic materials described by the Landau-Lifshitz-Gilbert equation under large damping parameters, a third-order accurate numerical scheme is developed by building upon a second-order method…
We developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range…
This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…
An improved approach to updating the electric field in simulations of Coulomb gases using the local lattice technique introduced by Maggs and Rossetto, is described and tested. Using the Fast Fourier Transform (FFT) an independent…
In a number of problems in computational physics, a finite sum of kernel functions centered at $N$ particle locations located in a box in three dimensions must be extended by imposing periodic boundary conditions on box boundaries. Even…
This paper presents a new fast multipole boundary element method (FM-BEM) for solving the acoustic transmission problems in 2D periodic media. We divide the periodic media into many fundamental blocks, and then construct the boundary…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Accurate beam alignment is a critical challenge in XL-MIMO systems, especially in the near-field regime, where conventional far-field assumptions no longer hold. Although 2D grid-based codebooks in the polar domain are widely accepted for…
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…