Implementation of non-uniform FFT based Ewald summation in dissipative particle dynamics method

作者: Yong-Lei Wang , Aatto Laaksonen , Zhong-Yuan Lu

DOI: 10.1016/J.JCP.2012.09.023

关键词: Dissipative particle dynamicsReciprocal latticeElectrostaticsMathematical optimizationP3MStatistical physicsConvergence (routing)Mesoscopic physicsEwald summationFast Fourier transformPhysics

摘要: … But if we choose suitable r c , beyond which two correction factors B 1 and B 2 approximate … Ewald summation methods with explored parameters n c and p, as well as Ewald summation …

参考文章(60)
A. AlSunaidi, W. K. den Otter, J. H. R. Clarke, Liquid–crystalline ordering in rod—coil diblock copolymers studied by mesoscale simulations Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences. ,vol. 362, pp. 1773- 1781 ,(2004) , 10.1098/RSTA.2004.1414
J. W. Eastwood, R. W. Hockney, Computer simulation using particles ,(1966)
Francisco J. Solis, Monica Olvera de la Cruz, Collapse of flexible polyelectrolytes in multivalent salt solutions Journal of Chemical Physics. ,vol. 112, pp. 2030- 2035 ,(2000) , 10.1063/1.480763
Robert D. Groot, Timothy J. Madden, Dynamic simulation of diblock copolymer microphase separation Journal of Chemical Physics. ,vol. 108, pp. 8713- 8724 ,(1998) , 10.1063/1.476300
I. Pagonabarraga, B. Rotenberg, D. Frenkel, Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions Physical Chemistry Chemical Physics. ,vol. 12, pp. 9566- 9580 ,(2010) , 10.1039/C004012F
Minerva González-Melchor, Estela Mayoral, María Eugenia Velázquez, José Alejandre, Electrostatic interactions in dissipative particle dynamics using the Ewald sums. Journal of Chemical Physics. ,vol. 125, pp. 224107- 224107 ,(2006) , 10.1063/1.2400223
Dirk Stigter, Ken A. Dill, Theory for Radii and Second Virial Coefficients. 1. Highly Charged Polyelectrolytes Macromolecules. ,vol. 28, pp. 5325- 5337 ,(1995) , 10.1021/MA00119A024
Abdulnour Y. Toukmaji, John A. Board, Ewald summation techniques in perspective: a survey Computer Physics Communications. ,vol. 95, pp. 73- 92 ,(1996) , 10.1016/0010-4655(96)00016-1