Runge-Kutta Method for Dynamical Equations of Polaron in PPV

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2011, Vol. 28 ›› Issue (5): 743-748.

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Runge-Kutta Method for Dynamical Equations of Polaron in PPV

ZHAO Junqing, JIA Zhenfeng, ZHANG Tianyou, DING Meng, QIAO Shizhu, CHEN Ying, Ji Yanju, ZHANG Ningyu, FU Gang

School of Science, Shandong Jianzhu University, Jinan 250101, China

Received:2010-11-19 Revised:2011-04-09 Online:2011-09-25 Published:2011-09-25

Abstract

Abstract: An eighth-order Runge-Kutta(R-K)recurrence formula is constructed for differential equations.The formula i8 used tu simulate formation and movement of polarons in a one-dimensional poly-phenylenevinylene(PPV)molecular chain.The PPV chain composed of N carbons is described by an extended tight binding model.For N=160.the equations are solved by eighth.order R.K method.Stable polaron configuration and moving picture are obtained.Under electric field E=1×10⁵V×cm^-1.a poiaron moved along PPV chain at a velocity of 0.263 5Å·fs^-1.It indicates that the eighth-order R-K formula is applicable to carrier movement in organic molecules.

Key words: eighth-order Runge-Kutta recurrence formula, poly-phenylenevinylene, polaron, Fortran

CLC Number:

O411

ZHAO Junqing, JIA Zhenfeng, ZHANG Tianyou, DING Meng, QIAO Shizhu, CHEN Ying, Ji Yanju, ZHANG Ningyu, FU Gang. Runge-Kutta Method for Dynamical Equations of Polaron in PPV[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2011, 28(5): 743-748.

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Runge-Kutta Method for Dynamical Equations of Polaron in PPV

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