scholarly journals Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation

2020 ◽  
Vol 152 (24) ◽  
pp. 244115
Author(s):  
Ryo Urano ◽  
Wataru Shinoda ◽  
Noriyuki Yoshii ◽  
Susumu Okazaki
Keyword(s):  
Free Energy ◽  
Long Range ◽  
Fast Multipole Method ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Fast Multipole ◽  
Multipole Method ◽  
Background Charge

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.

Free Energy Calculation Methods of Biomolecules

2011 ◽  
Vol 27 (5) ◽  
pp. 395-402 ◽  
Author(s):  
Changjun CHEN ◽  
Yanzhao HUANG ◽  
Yi XIAO
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Calculation Methods

scholarly journals Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19623-19629
Author(s):  
Vinay S. Kandagal ◽  
Jennifer M. Pringle ◽  
Maria Forsyth ◽  
Fangfang Chen
Keyword(s):  
Free Energy ◽  
Gas Separation ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Plastic Crystal ◽  
Plastic Crystals ◽  
New Type ◽  
Gas Molecules ◽  
Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

A Fourier-series-based kernel-independent fast multipole method

2011 ◽  
Vol 230 (15) ◽  
pp. 5807-5821 ◽  
Author(s):  
Bo Zhang ◽  
Jingfang Huang ◽  
Nikos P. Pitsianis ◽  
Xiaobai Sun
Keyword(s):  
Fourier Series ◽  
Fast Multipole Method ◽  
Fast Multipole ◽  
Multipole Method
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