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

Abstract

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.