School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798.
J Phys Chem B. 2011 May 12;115(18):5312-21. doi: 10.1021/jp1093492. Epub 2011 Feb 3.
Improved results using a method similar to the Munn-Silbey approach have been obtained on the temperature dependence of transport properties of an extended Holstein model incorporating simultaneous diagonal and off-diagonal exciton-phonon coupling. The Hamiltonian is partially diagonalized by a canonical transformation, and optimal transformation coefficients are determined in a self-consistent manner. Calculated transport properties exhibit substantial corrections on those obtained previously by Munn and Silbey for a wide range of temperatures thanks to a numerically exact evaluation and an added momentum-dependence of the transformation matrix. Results on the diffusion coefficient in the moderate and weak coupling regime show distinct band-like and hopping-like transport features as a function of temperature.
在包含同时对角和非对角激子-声子耦合的扩展 Holstein 模型的输运性质的温度依赖性方面，使用类似于 Munn-Silbey 方法的方法已经得到了改进的结果。哈密顿量通过正则变换部分对角化，并且最优变换系数以自洽的方式确定。由于数值上精确的评估和变换矩阵的附加动量依赖性，计算出的输运性质对 Munn 和 Silbey 以前在很宽的温度范围内获得的结果进行了大量修正。在中等和弱耦合区域的扩散系数的结果表明，作为温度的函数，存在明显的带型和跳跃型输运特征。
