Sales M O, Lyra M L, de Moura F A B F, Fulco U L, Albuquerque E L
Instituto de Física, Universidade Federal de Alagoas, 57072-900 Maceió-AL, Brazil.
J Phys Condens Matter. 2015 Jan 28;27(3):035104. doi: 10.1088/0953-8984/27/3/035104. Epub 2015 Jan 7.
We investigate the electronic wavepacket dynamics in a finite segment of a DNA single-strand chain considering the electron-phonon coupling. Our theoretical approach makes use of an effective tight-binding Hamiltonian to describe the electron dynamics, together with a classical harmonic Hamiltonian to treat the intrinsic DNA vibrations. An effective time-dependent Schrödinger equation is then settled up and solved numerically for an initially localized wave-packet using the standard Dormand-Prince eighth-order Runge-Kutta method. Our numerical results indicate the presence of a sub-diffusive electronic wavepacket spread mediated by the electron-phonon interaction.
我们研究了考虑电子 - 声子耦合的DNA单链有限片段中的电子波包动力学。我们的理论方法利用有效的紧束缚哈密顿量来描述电子动力学，同时使用经典的简谐振子哈密顿量来处理DNA的固有振动。然后建立一个有效的含时薛定谔方程，并使用标准的多曼 - 普林斯八阶龙格 - 库塔方法对初始局域化的波包进行数值求解。我们的数值结果表明存在由电子 - 声子相互作用介导的亚扩散电子波包扩展。
