Mathematical Model for Polaronic Effects of Charge Transport in DNA(<Special Issue>Advanced Fusion of Functional Fluids Engineering)

In this work, the charge transport in deoxyribonucleic acid (DNA) is theoretically analyzed. We develop an novel mathematical model based on the polaron model by Komineas et al. We improve the model for considering the effect of bulk temperature. In order to conserve the norm of the wavefunction, the numerical code based on implicit Successive Over Relaxation (SOR) scheme is developed for solving time-dependent Schrodinger equation. The equations of motions of DNA base pairs and the bulk molecules are also efficiently solved simultaneously. It is found that the mean velocity of the polaron in DNA becomes faster as bulk temperature. Futhermore, detailed systematical study for various parameters in the model is made by the use of the code developed here. Consequently, we can accumulate the basic understanding of charge transport phenomena in DNA.