具有幺正传输的开放量子系统的含时密度泛函理论
Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
摘要：
我们扩展了一个非常一般的一类马尔可夫和非马尔可夫的开放量子系统的弱假设下的性质的浴和它的耦合系统的龙格-格罗斯定理。我们表明，Kohn-Sham（KS）的时间依赖密度泛函理论，它是可能的，严格包括浴功能的KS潜力内的环境的影响，从而放置在同一立足点上的系统的粒子之间的相互作用和耦合到环境。一个马尔可夫浴功能的启发，非线性薛定谔方程的理论建议，它可以很容易地实现在现有的实时代码。最后给出了氦模型系统的计算结果。
英文摘要：
We extend the Runge-Gross theorem for a very general class of Markovian and non-Markovian open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) Time-Dependent Density Functional Theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential, thus placing the interactions between the particles of the system and the coupling to the environment on the same footing. A Markovian bath functional inspired by the theory of nonlinear Schrodinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.
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