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Keywords:

  • density functional theory;
  • Liouville–von Neumann equation;
  • open system;
  • quantum transport;
  • time-dependent DFT

Abstract

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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.