A parallel nonuniform fast Fourier transform library based on an “exponential of semicircle" kernel
The nonuniform fast Fourier transform (NUFFT) generalizes the FFT to off-grid data. Its many
applications include image reconstruction, data analysis, and the numerical solution of …
applications include image reconstruction, data analysis, and the numerical solution of …
Plasmonic response of complex nanoparticle assemblies
Optical properties of nanoparticle assemblies reflect distinctive characteristics of their
building blocks and spatial organization, giving rise to emergent phenomena. Integrated …
building blocks and spatial organization, giving rise to emergent phenomena. Integrated …
[HTML][HTML] Underscreening and hidden ion structures in large scale simulations of concentrated electrolytes
The electrostatic screening length predicted by Debye–Hückel theory decreases with
increasing ionic strength, but recent experiments have found that the screening length can …
increasing ionic strength, but recent experiments have found that the screening length can …
A fast integral equation method for solid particles in viscous flow using quadrature by expansion
Boundary integral methods are advantageous when simulating viscous flow around rigid
particles, due to the reduction in number of unknowns and straightforward handling of the …
particles, due to the reduction in number of unknowns and straightforward handling of the …
Spectral Ewald acceleration of Stokesian dynamics for polydisperse suspensions
In this work we develop the Spectral Ewald Accelerated Stokesian Dynamics (SEASD), a
novel computational method for dynamic simulations of polydisperse colloidal suspensions …
novel computational method for dynamic simulations of polydisperse colloidal suspensions …
Field-directed self-assembly of mutually polarizable nanoparticles
Directed assembly of dielectric and paramagnetic nanoparticles can be used to synthesize
diverse functional materials that polarize in response to an externally applied electric or …
diverse functional materials that polarize in response to an externally applied electric or …
Fast Ewald summation for free-space Stokes potentials
We present a spectrally accurate method for the rapid evaluation of free-space Stokes
potentials, ie, sums involving a large number of free space Green's functions. We consider …
potentials, ie, sums involving a large number of free space Green's functions. We consider …
Fast and accurate evaluation of nonlocal Coulomb and dipole-dipole interactions via the nonuniform FFT
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 …
Coulomb and dipole-dipole interactions in free space. The governing potential is simply the …
Accelerated boundary integral method for multiphase flow in non-periodic geometries
An accelerated boundary integral method for Stokes flow of a suspension of deformable
particles is presented for an arbitrary domain and implemented for the important case of a …
particles is presented for an arbitrary domain and implemented for the important case of a …
Accurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis
We present an implementation of the quantum mechanics/molecular mechanics (QM/MM)
method for periodic systems using GPU accelerated QM methods, a distributed multipole …
method for periodic systems using GPU accelerated QM methods, a distributed multipole …