TABI-PB 2.0: An improved version of the treecode-accelerated boundary integral Poisson-Boltzmann solver
This work describes TABI-PB 2.0, an improved version of the treecode-accelerated
boundary integral Poisson-Boltzmann solver. The code computes the electrostatic potential …
boundary integral Poisson-Boltzmann solver. The code computes the electrostatic potential …
[PDF][PDF] ExaFMM: a high-performance fast multipole method library with C++ and Python interfaces
ExaFMM is an open-source library for fast multipole algorithms, providing high-performance
evaluation of N-body problems in three dimensions, with C++ and Python interfaces. This …
evaluation of N-body problems in three dimensions, with C++ and Python interfaces. This …
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
The domain decomposition conductor-like screening model is an efficient way to compute
the solvation energy of solutes within a polarizable continuum medium in a linear scaling …
the solvation energy of solutes within a polarizable continuum medium in a linear scaling …
A parallel fast multipole method for a space-time boundary element method for the heat equation
R Watschinger, M Merta, G Of, J Zapletal - SIAM Journal on Scientific …, 2022 - SIAM
We present a novel approach to the parallelization of the parabolic fast multipole method for
a space-time boundary element method for the heat equation. We exploit the special …
a space-time boundary element method for the heat equation. We exploit the special …
Designing a high-performance boundary element library with OpenCL and Numba
T Betcke, MW Scroggs - Computing in Science & Engineering, 2021 - ieeexplore.ieee.org
The Bempp boundary element library is a well-known library for the simulation of a range of
electrostatic, acoustic, and electromagnetic problems in homogeneous bounded and …
electrostatic, acoustic, and electromagnetic problems in homogeneous bounded and …
A High-Performance and Highly Reusable Fast Multipole Method Library and Its Applications to Solvation Energy Calculations at Virus-Scale
T Wang - 2022 - search.proquest.com
The fast multipole method (FMM), recognized as one of the top ten algorithms of the 20th
century, can rapidly evaluate the ubiquitous N-body problems in scientific computations in …
century, can rapidly evaluate the ubiquitous N-body problems in scientific computations in …