Short-time dynamics through conical intersections in macrosystems. I. Theory: Effective-mode formulation
Short-time dynamics through conical intersections in macrosystems. I. Theory: Effective-mode formulation
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DOI：
10.1063/1.2183304
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发表时间：
2006-04-14
影响因子：
4.4
通讯作者：
Cederbaum, LS
中科院分区：
文献类型：
--
作者：
Gindensperger, E;Burghardt, I;Cederbaum, LS
研究了通过包含大量核自由度（模式）的宏观系统的圆锥形交叉的短时动力学。宏观系统被分解为承载有限数量模式的“系统”部分和“环境”部分。引入环境空间中的正交变换，其结果是可以识别直接耦合到电子子系统的三个有效模式的子集。这些与系统的模式一起控制着整个宏观系统的短时动态。其余的环境模式又与有效模式结合，并在较长时间内变得相关。在本文中，我们提出了有效哈密顿量的推导，该推导首先由 Cederbaum [Phys.莱特牧师。 94, 113003 (2005)]，并详细分析其特性。讨论了几种特殊情况和拓扑方面。 (c) 2006 年美国物理研究所。
The short-time dynamics through a conical intersection of a macrosystem comprising a large number of nuclear degrees of freedom (modes) is investigated. The macrosystem is decomposed into a "system" part carrying a limited number of modes, and an "environment" part. An orthogonal transformation in the environment's space is introduced, as a result of which a subset of three effective modes can be identified which couple directly to the electronic subsystem. Together with the system's modes, these govern the short-time dynamics of the overall macrosystem. The remaining environmental modes couple, in turn, to the effective modes and become relevant at longer times. In this paper, we present the derivation of the effective Hamiltonian, first introduced by Cederbaum [Phys. Rev. Lett. 94, 113003 (2005)], and analyze its properties in some detail. Several special cases and topological aspects are discussed. (c) 2006 American Institute of Physics.