Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 249, Issue 2, Pages 270-275Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201100530
Keywords
density functional theory; Liouville-von Neumann equation; open system; quantum transport; time-dependent DFT
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Funding
- Hong Kong University Grant Council [AoE/P-04/08]
- Hong Kong Research Grant Council [HKU700909P, HKUST9/CRF/08, HKU700808P, HKU701307P]
- University of Hong Kong [201011159085, 201010159001]
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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.
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