Dissertation/Thesis Abstract

Steady-State Density Functional Theory for Non-equilibrium Quantum Systems
by Shuanglong, Liu, Ph.D., National University of Singapore (Singapore), 2015, 115; 10006052
Abstract (Summary)

Recently, electron transport properties of molecular junctions under finite bias voltages have attracted a lot of attention because of the potential application of molecular electronic devices. When a molecular junction is under zero bias voltage at zero temperature, it is in equilibrium ground state and all its properties can be solved by ground-state density functional theory (GS-DFT) where ground-state electron density determines everything. Under finite bias voltage, the molecular junction is in non-equilibrium steady state. According to Hershfield’s non-equilibrium statistics, a system in non-equilibrium steady state corresponds to an effective equilibrium system. This correspondence provides the basis for the steady-state density functional theory (SS-DFT) which will be developed in this thesis. (Abstract shortened by UMI.)

Indexing (document details)
School: National University of Singapore (Singapore)
Department: Physics
School Location: Republic of Singapore
Source: DAI-B 77/06(E), Dissertation Abstracts International
Subjects: Quantum physics
Publication Number: 10006052
ISBN: 978-1-339-43914-3
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