A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

2003 ◽  
Vol 118 (24) ◽  
pp. 10847-10860 ◽  
Author(s):  
Gerald Mathias ◽  
Bernhard Egwolf ◽  
Marco Nonella ◽  
Paul Tavan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Fast Multipole Method ◽  
Fast Multipole ◽  
Reaction Field ◽  
Multipole Method ◽  
Dynamics Simulations

Large Scale Molecular Dynamics Simulations of a Liquid Crystalline Droplet with Fast Multipole Implementations

1998 ◽  
Vol 538 ◽  
Author(s):  
Zhiqiang Wang ◽  
James Lupo ◽  
Soumya S. Patnaik ◽  
Alan McKenney ◽  
Ruth Pachter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrostatic Interactions ◽  
Liquid Crystalline ◽  
Fast Multipole Method ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Fast Multipole ◽  
Multipole Method ◽  
Dynamics Simulations

AbstractThe Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in our group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4'-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.

A Numerical Scheme for Generalized Peierls-Nabarro Model of Dislocations Based on the Fast Multipole Method and Iterative Grid Redistribution

2015 ◽  
Vol 18 (5) ◽  
pp. 1282-1312 ◽  
Author(s):  
Aiyu Zhu ◽  
Congming Jin ◽  
Degang Zhao ◽  
Yang Xiang ◽  
Jingfang Huang
Keyword(s):  
Boundary Conditions ◽  
Long Range ◽  
Numerical Scheme ◽  
Fast Multipole Method ◽  
Dislocation Core ◽  
Elastic Interaction ◽  
Epitaxial Thin Films ◽  
Fast Multipole ◽  
Multipole Method ◽  
Grid Points

AbstractDislocations are line defects in crystalline materials. The Peierls-Nabarro models are hybrid models that incorporate atomic structure of dislocation core into continuum framework. In this paper, we present a numerical method for a generalized Peierls-Nabarro model for curved dislocations, based on the fast multipole method and the iterative grid redistribution. The fast multipole method enables the calculation of the long-range elastic interaction within operations that scale linearly with the total number of grid points. The iterative grid redistribution places more mesh nodes in the regions around the dislocations than in the rest of the domain, thus increases the accuracy and efficiency. This numerical scheme improves the available numerical methods in the literature in which the long-range elastic interactions are calculated directly from summations in the physical domains; and is more flexible to handle problems with general boundary conditions compared with the previous FFT based method which applies only under periodic boundary conditions. Numerical examples using this method on the core structures of dislocations in Al and Cu and in epitaxial thin films are presented.

Sign in / Sign up

Export Citation Format

Share Document