Related papers: A Parallel Self--Consistent Field Code
We propose a novel algorithm for the approximation of surface-quasi geostrophic (SQG) flows modeled by a nonlinear partial differential equation coupling transport and fractional diffusion phenomena. The time discretization consists of an…
We describe a computational framework for simulating suspensions of rigid particles in Newtonian Stokes flow. One central building block is a collision-resolution algorithm that overcomes the numerical constraints arising from particle…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
A new kinetic self-consistent method is presented based on the proposed Gaussian Superposition Principle for computation of ensemble averaged observables of a macromolecule interacting via two-body forces. The latter leads to the derivation…
Communication-efficient SGD algorithms, which allow nodes to perform local updates and periodically synchronize local models, are highly effective in improving the speed and scalability of distributed SGD. However, a rigorous convergence…
Self-consistent field theory (SCFT) and strong segregation theory (SST) are used to explore the parameter space governing the self-assembly of cylinder forming block copolymers (BCPs) on a modulated substrate. The stability of in-plane…
We present an algorithm to simulate the many-body depletion interaction between anisotropic colloids in an implicit way, integrating out the degrees of freedom of the depletants, which we treat as an ideal gas. Because the depletant…
I describe here the performances of a parallel treecode with individual particle timesteps. The code is based on the Barnes-Hut algorithm and runs cosmological N-body simulations on parallel machines with a distributed memory architecture…
There has been recent interest in developing scalable Bayesian sampling methods such as stochastic gradient MCMC (SG-MCMC) and Stein variational gradient descent (SVGD) for big-data analysis. A standard SG-MCMC algorithm simulates samples…
Optimization of applications for supercomputers of the highest performance class requires parallelization at multiple levels using different techniques. In this contribution we focus on parallelization of particle physics simulations…
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures,…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We study, using numerical simulations, the dynamical evolution of self-gravitating point particles in static euclidean space, starting from a simple class of infinite ``shuffled lattice'' initial conditions. These are obtained by applying…
We discuss capability of Smooth Particle Hydrodynamics to represent adequately the dynamics of self-gravitating systems, in particular for what regards the quality of approximation of force fields in the motion equations. When cubic spline…
The TREE method has been widely used for long-range interaction {\it N}-body problems. We have developed a parallel TREE code for two-component classical plasmas with open boundary conditions and highly non-uniform charge distributions. The…
This paper presents the design and analysis of parallel approximation algorithms for facility-location problems, including $\NC$ and $\RNC$ algorithms for (metric) facility location, $k$-center, $k$-median, and $k$-means. These problems…
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implementations using a double loop over particle pairs have…
We study the {\sc Uniform Circle Formation} ({\sc UCF}) problem for a swarm of $n$ autonomous mobile robots operating in \emph{Look-Compute-Move} (LCM) cycles on the Euclidean plane. We assume our robots are \emph{luminous}, i.e. embedded…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…