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This study introduces a new quantum transport method combining time-dependent density functional theory and non-equilibrium Green's functions. It accurately models systems with non-orthogonal bases, overcoming limitations of previous approximations.

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Area of Science:

  • Quantum transport theory
  • Computational condensed matter physics

Background:

  • Existing quantum transport methods often rely on approximations like the wide band limit.
  • Modeling systems with non-orthogonal basis functions presents significant computational challenges.

Purpose of the Study:

  • To develop a first-principles scheme for time-dependent quantum transport.
  • To overcome the limitations of the wide band limit approximation.
  • To enable accurate simulations for systems with non-orthogonal basis sets.

Main Methods:

  • Combining time-dependent density functional theory (TDDFT) with Keldysh's non-equilibrium Green's function (NEGF) formalism.
  • Properly treating basis overlaps in the lead-device region by incorporating them into the self-energy.
  • Implementing the scheme at both TDDFT and density functional tight-binding (DFTB) levels.

Main Results:

  • Demonstrated a novel quantum transport scheme applicable to non-orthogonal bases without transformation.
  • Validated the method through simulation results and comparison with the wide band limit approximation.
  • Analyzed the sparsity and computational complexity of the developed method.

Conclusions:

  • The presented TDDFT-NEGF scheme provides a robust framework for accurate time-dependent quantum transport simulations.
  • The method effectively handles non-orthogonal basis sets, expanding the applicability of first-principles transport calculations.
  • The analysis of computational aspects suggests practical feasibility for complex systems.