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Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport.

Hang Xie1, Yanho Kwok1, Feng Jiang2

  • 1Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong.

The Journal of Chemical Physics
|November 3, 2014
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Summary
This summary is machine-generated.

A new method using complex absorbing potential (CAP) efficiently solves the Liouville-von Neumann equation for electron density matrices. This approach enables simulations of transient currents in materials like graphene nanoribbons.

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Area of Science:

  • Quantum mechanics
  • Condensed matter physics
  • Computational chemistry

Background:

  • Accurate simulation of electron dynamics is crucial for understanding material properties.
  • Solving the Liouville-von Neumann equation for many-electron systems is computationally demanding.
  • Existing methods may lack efficiency or applicability across different modeling approaches.

Purpose of the Study:

  • To develop an efficient computational method for solving the Liouville-von Neumann equation.
  • To express the self-energy using a Lorentzian expansion based on the complex absorbing potential (CAP) method.
  • To enable simulations of transient currents in various nanoscale systems.

Main Methods:

  • Development of a Lorentzian expansion scheme for self-energy within the complex absorbing potential (CAP) framework.
  • Application of the CAP-based Lorentzian expansion to efficiently solve the Liouville-von Neumann equation for the one-electron density matrix.
  • Implementation of the method for both tight-binding and first-principles models.

Main Results:

  • The CAP-based Lorentzian expansion provides an efficient approach to solve the Liouville-von Neumann equation.
  • The method is versatile, applicable to both tight-binding and first-principles electronic structure models.
  • Successful simulation of transient currents in graphene nanoribbons and a benzene molecule junction.

Conclusions:

  • The developed method offers an efficient and broadly applicable tool for simulating electron dynamics.
  • This approach facilitates the study of charge transport in nanoscale electronic devices.
  • The CAP-based Lorentzian expansion represents a significant advancement in computational quantum transport.