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


  • Dedicated to Thomas Frauenheim on the occasion of his 60th birthday


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.

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