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Determination of complex absorbing potentials from the electron self-energy
Thomas M Henderson1, Giorgos Fagas, Eoin Hyde
1Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland.
The Journal of Chemical Physics
|January 4, 2007
Summary
We present a new method to model electronic conductance in molecules by relating exact self-energy calculations to approximate complex potentials. This approach simplifies electron-reservoir coupling for advanced transport calculations.
Area of Science:
- Quantum mechanics
- Condensed matter physics
- Molecular electronics
Background:
- Electronic conductance depends on molecular states coupling to electrode states.
- Modeling these interactions uses exact self-energy or approximate complex potentials.
Purpose of the Study:
- To establish a connection between exact self-energy and approximate complex potentials.
- To develop a method for simplifying electron-reservoir coupling in transport calculations.
Main Methods:
- Relating energy-dependent self-energy to an energy-independent, nonlocal complex potential.
- Applying this scheme to single-electron transmission in atomic chains.
Main Results:
- Excellent agreement between the new method and exact results for atomic chains.
- Demonstrated that electron-reservoir couplings can be treated independently of single-electron energies.
Conclusions:
- The developed method simplifies the treatment of electron-reservoir couplings.
- Enables the definition of a one-body operator for correlated electron transport calculations.
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