First-principles Liouville-von Neumann equation for open systems and its applications

We present a first-principles Liouville-von Neumann equation for open systems. The time-dependent holographic electron density theorem which is the foundation for our formalism is introduced. Approximation schemes for practical simulations are given. In order to demonstrate the applicability of our formalism, a realistic simulation of a simple molecular device system is presented and discussed. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.link_to_subscribed_fulltex