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Real time scissor correction in TD-DFT.

C-Y Wang1, P Elliott1, S Sharma2

  • 1Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|February 6, 2019
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Summary

We extend the scissor correction to real-time TD-DFT for accurate electron dynamics in solids. This method improves calculations for semiconductors like diamond and silicon, enhancing energy absorption predictions.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • Linear-response time-dependent density functional theory (TD-DFT) commonly uses scissor corrections for optical band gaps.
  • Extending these corrections to real-time TD-DFT is crucial for accurate electron dynamics simulations.

Purpose of the Study:

  • To adapt the scissor correction method for use in real-time TD-DFT.
  • To investigate the impact of this correction on electron dynamics in solids.

Main Methods:

  • Modified eigenvalues and momentum matrix elements within the basis set.
  • Application to prototypical semiconductors (diamond, silicon) and ZnSe.
  • Examination of both linear and non-linear energy absorption regimes.

Main Results:

  • The scissor correction was successfully extended to real-time TD-DFT.
  • Accurate electron dynamics calculations were achieved for solids.
  • The method demonstrated importance for diamond and silicon, showing improved energy absorption.
  • For ZnSe, adiabatic local density approximation with scissor correction outperformed other methods.

Conclusions:

  • The adapted scissor correction offers a computationally economical approach for accurate real-time TD-DFT.
  • This method enhances the simulation of electron dynamics and optical properties in semiconductors.
  • The study highlights the benefits of incorporating scissor corrections for improved quasi-particle band structure accuracy.