Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

Liu, Zhen-Fei; Neaton, Jeffrey B.

doi:10.1063/1.4897448

Title: Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

Authors:: Liu, Zhen-Fei; Neaton, Jeffrey B.

Publication Date:: Tue Oct 07 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1223046

Alternate Identifier(s):: OSTI ID: 1420695

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 13; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Liu, Zhen-Fei, and Neaton, Jeffrey B. Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4897448.

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                    Liu, Zhen-Fei, & Neaton, Jeffrey B. Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach.  United States.  https://doi.org/10.1063/1.4897448

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                    Liu, Zhen-Fei, and Neaton, Jeffrey B. Tue .  
"Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach".  United States.  https://doi.org/10.1063/1.4897448.

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@article{osti_1223046,

  title        = {Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach},

  author       = {Liu, Zhen-Fei and Neaton, Jeffrey B.},

  abstractNote = {},

  doi          = {10.1063/1.4897448},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 141,

  place        = {United States},

  year         = {Tue Oct 07 00:00:00 EDT 2014},

  month        = {Tue Oct 07 00:00:00 EDT 2014}

}

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Title: Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces journal, November 2006

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Unified theory of nuclear reactions journal, December 1958

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Microscopic Origin of Conducting Channels in Metallic Atomic-Size Contacts journal, February 1998

Effects of Configuration Interaction on Intensities and Phase Shifts journal, December 1961

Orbital eigenchannel analysis for ab initio quantum transport calculations journal, February 2006

Ab initio modeling of quantum transport properties of molecular electronic devices journal, June 2001

Conserving G W scheme for nonequilibrium quantum transport in molecular contacts journal, March 2008

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Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction journal, July 1957

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Calculating the Lifetimes of Metastable States with Complex Density Functional Theory journal, July 2012

Applicability of the wide-band limit in DFT-based molecular transport calculations journal, March 2013

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Electrical Transport through Single-Molecule Junctions: From Molecular Orbitals to Conduction Channels journal, June 2002

Capture of Slow Neutrons journal, April 1936

Comment on “Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set” [J. Chem. Phys. 139, 114104 (2013)] journal, May 2014

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Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles journal, February 2012

Generalized Gradient Approximation Made Simple
journal, October 1996

Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
journal, November 2006

The Number of Transmission Channels Through a Single-Molecule Junction
journal, March 2011

Atomic negative-ion resonances
journal, April 1994

Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements
journal, November 2006

Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling
journal, September 1998

Charge transport and rectification in molecular junctions formed with carbon-based electrodes
journal, July 2014

Complex absorbing potentials
journal, June 2004

Resonance positions and widths by complex scaling and modified stabilization methods: van der Waals complex NeICl
journal, October 1994

Transmission eigenchannels from nonequilibrium Green’s functions
journal, September 2007

Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices
journal, November 2006

Quasiparticle energies and lifetimes in a metallic chain model of a tunnel junction
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Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center
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Stabilization Method of Calculating Resonance Energies: Model Problem
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journal, February 1998

Effects of Configuration Interaction on Intensities and Phase Shifts
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Orbital eigenchannel analysis for ab initio quantum transport calculations
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