Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, 02138, Cambridge, Massachusetts, USA.
Phys Rev Lett. 2010 Jan 29;104(4):043001. doi: 10.1103/PhysRevLett.104.043001. Epub 2010 Jan 25.
We extend the Runge-Gross theorem for a very general class of 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. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.
我们在对浴和其与系统耦合的性质的弱假设下，将 Runge-Gross 定理扩展到非常一般的开系统类。我们表明，对于 Kohn-Sham（KS）含时密度泛函理论，可以在 KS 势中严格地将环境的影响包括在浴泛函中。提出了一个受非线性薛定谔方程理论启发的马尔可夫浴泛函，它可以在当前现有的实时代码中很容易地实现。最后，我们对氦模型系统进行了计算。
