【摘 要】
:
平均场方法是基于Ehrenfest原理的一种非绝热动力学方法。它的特点是计算量小,可以简单而有效地计算某些体系下的非绝热动力学。当然受限于单轨迹近似,它的结果精度相对较低。我们在前人的工作基础上,从量子刘维尔方程出发,通过在相空间单轨迹近似附近展开的方法,得到改进型的平均场方法。新方法的计算量增加有限,结果却有较大提高。我们将新的方法用在spin-boson模型的电子转移中,通过与HEOM方法等精
【机 构】
:
北京分子科学中心,分子动态与稳态国家重点实验室,中国科学院化学研究所,中关村北一街二号,100190
论文部分内容阅读
平均场方法是基于Ehrenfest原理的一种非绝热动力学方法。它的特点是计算量小,可以简单而有效地计算某些体系下的非绝热动力学。当然受限于单轨迹近似,它的结果精度相对较低。我们在前人的工作基础上,从量子刘维尔方程出发,通过在相空间单轨迹近似附近展开的方法,得到改进型的平均场方法。新方法的计算量增加有限,结果却有较大提高。我们将新的方法用在spin-boson模型的电子转移中,通过与HEOM方法等精确方法的比较,证明了新的方法的有效性。同时我们将新的方法用于吸收光谱的计算中,推导了平均场下多激发态体系的吸收光谱的公式,比较了经典平均场方法和改进的平均场方法的结果,表明改进方法有较好的适用性。
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