Time-Dependent Density-Functional Theory Calculations for Atomic Photoionization
A new frequency-domain linear-response treatment developed for atomic photoionization incorporates orbital-dependent self-interaction correction through the optimized effective potential method in the Krieger-Li-Iafrate approximation. Researchers integrated the first-order variation of the self-interaction correction potential directly into the self-consistent induced response.
For argon, this self-interaction correction method improves subshell ionization thresholds and the 3p background cross section. These improvements stem mainly from the stationary reference alongside its associated Hartree and exchange-correlation response.
Attosecond Delay Modifications Near Amusia-Cooper Minima
The explicit self-interaction correction response exerts a smaller effect on the overall cross section but appreciably modifies the 3s-3p relative atomic delay near the 3s Amusia-Cooper minimum. This occurs alongside only moderate changes in the 3s cross section and little shift in the minimum position.
Near 42 eV, the relative atomic delay for emission along the polarization axis shifts from -243 attoseconds without self-interaction correction to -284 attoseconds with full self-interaction correction. This brings the calculated value closer to the experimental minimum of approximately -290 attoseconds.
Comparative Wigner Delays in Krypton and Xenon
Self-interaction correction also modifies relative Wigner delays near the outer ns photoionization minima of krypton and xenon. These findings demonstrate that the stationary self-interaction correction reference and the induced self-interaction correction response provide distinct, measurable contributions to both photoionization cross sections and attosecond delays.
Frequently Asked Questions About Atomic Photoionization Calculations
What approximation method is used for the optimized effective potential?
The calculations utilize the Krieger-Li-Iafrate approximation to incorporate orbital-dependent self-interaction correction within time-dependent density-functional theory.
How does the self-interaction correction affect argon emission delays near 42 eV?
The relative atomic delay for emission along the polarization axis changes from -243 attoseconds without self-interaction correction to -284 attoseconds when full self-interaction correction is applied.
Which atomic elements show modified relative Wigner delays under this treatment?
The framework modifies relative Wigner delays near the outer ns photoionization minima for both krypton and xenon in addition to argon.