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Magnetic Susceptibility and Permeability

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Multibody scattering, correlation, molecular conduction, and the 0.7 anomaly.

Joseph E Subotnik1, Abraham Nitzan

  • 1School of Chemistry, Tel-Aviv University, 69978 Tel-Aviv, Israel. subotnik@post.harvard.edu

The Journal of Chemical Physics
|December 3, 2008
PubMed
Summary

A new computational method models electron exchange and correlation in molecular conduction. This approach offers insights into multibody effects crucial for understanding electron transport in molecules.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate treatment of electron exchange and correlation is vital for understanding electronic transmission through molecular systems.
  • Existing methods often struggle with the complexity of multibody electron interactions in molecular targets.
  • Experimental observations like the "0.7 anomaly" highlight the significance of these effects in electron transport.

Purpose of the Study:

  • To develop and implement a novel grid-based method for calculating electronic transmission through molecular targets with bound electrons.
  • To investigate the role and magnitude of exchange and correlation effects in molecular conduction.
  • To provide a computational framework for studying electron-assisted electron transfer and related phenomena.

Main Methods:

  • Combines solid-state grid-based algorithms with self-energies and the complex Kohn method.
  • Implements a localized orbital-based approach for treating exchange-correlation effects.
  • Applies the method to one-dimensional models: single-channel and multichannel resonant transmission through a double-barrier well (DBW), and transmission through a triple-barrier well (TBW).

Main Results:

  • Successfully implemented a new algorithm for electronic transmission calculations, currently limited to 1D systems.
  • Demonstrated the method's capability to model resonant transmission and electron exchange/transfer phenomena.
  • Provided initial insights into the impact of exchange and correlation on molecular conduction.

Conclusions:

  • The developed method offers a rigorous approach to studying multibody electron effects in molecular conduction.
  • Exchange and correlation effects are expected to be significant in molecular systems, potentially influencing electron localization.
  • Further development could extend the method to more complex, realistic molecular systems and higher dimensions.