| PPV中极化子动力学方程的龙格-库塔求解 |
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| 引用本文： | 赵俊卿,贾振锋,张天佑,丁猛,乔士柱,陈莹,季燕菊,张宁玉,付刚. PPV中极化子动力学方程的龙格-库塔求解[J]. 计算物理, 2011, 28(5): 743-748 |
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| 作者姓名： | 赵俊卿 贾振锋 张天佑 丁猛 乔士柱 陈莹 季燕菊 张宁玉 付刚 |
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| 作者单位： | 山东建筑大学 理学院, 山东 济南 250101 |
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| 基金项目： | 国家自然科学基金(11005070); 住房与城乡建设部研究计划(2010-K4-15)资助项目 |
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| 摘 要： | 构造求解-阶微分方程组初值问题的八阶龙格-库塔递推公式,结合描述有机分子运动的-维紧束缚模型,研究PPV原子链中极化子的形成及运动.对碳原子数N=160的PPV原子链,由可控步长八阶龙格-库塔公式求解2N(2N+1)=102720个方程组成的方程组,用Fortran语言编程计算,得到稳定的极化子结构和运动图像;在场强E=1×105V·cm-1的电场作用下,极化子沿分子链的运动速率约为0.2635Å·fs-1.计算结果表明,八阶龙格-库塔方程可以有效地用于有机分子链中载流子运动的模拟.
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| 关 键 词： | 八阶龙格-库塔公式 PPV 极化子 Fortran |
| 收稿时间： | 2010-11-19 |
| 修稿时间： | 2011-04-09 |
Runge-Kutta Method for Dynamical Equations of Polaron in PPV |
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| 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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| Authors: | ZHAO Junqing JIA Zhenfeng ZHANG Tianyou DING Meng QIAO Shizhu CHEN Ying Ji Yanju ZHANG Ningyu FU Gang |
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| Affiliation: | School of Science, Shandong Jianzhu University, Jinan 250101, China |
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| 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. |
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| Keywords: | eighth-order Runge-Kutta recurrence formula poly-phenylenevinylene polaron Fortran |
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