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Eliminating Artificial Boundary Conditions in Time-Dependent Density Functional Theory Using Fourier Contour

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We developed an efficient Fourier Contour Deformation (FCD) method for time-dependent Kohn-Sham equations. This approach accurately simulates electronic processes without artificial boundaries, reducing computational domain size.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Time-dependent Kohn-Sham (TDKS) equations are crucial for simulating electronic dynamics.
  • Existing methods often rely on artificial boundary conditions, introducing errors and computational overhead.
  • Accurate simulation of electronic processes requires efficient propagation in free space.

Purpose of the Study:

  • To adapt the Fourier Contour Deformation (FCD) approach for TDKS equations.
  • To enable accurate simulations of ultrastrong nonlinear electronic processes.
  • To reduce the computational domain size required for high-quality simulations.

Main Methods:

  • Implementation of the Fourier Contour Deformation (FCD) method for TDKS equations.
  • Development of an algorithm to truncate long-range potentials for FCD application.
  • Direct numerical solution in free space without artificial boundary conditions.

Main Results:

  • The FCD method provides high-order accurate solutions for TDKS equations.
  • Elimination of errors from artificial boundary conditions, with controlled potential truncation errors.
  • Demonstrated accurate simulations of absorption and photoelectron spectra for model systems.

Conclusions:

  • The adapted FCD method offers an efficient and accurate approach for TDDFT calculations.
  • This method significantly reduces the computational resources needed for simulating complex electronic phenomena.
  • It paves the way for more accurate studies of nonlinear electronic processes in molecular systems.