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Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements.

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Understanding basis set requirements for x-ray spectroscopy simulations is crucial. The full interaction operator is recommended over truncated multipole expansions due to convergence issues and artifacts in the latter.

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Area of Science:

  • Computational chemistry
  • Atomic physics
  • Spectroscopy

Background:

  • The electric-dipole approximation is often used in x-ray absorption spectroscopy simulations.
  • Going beyond this approximation involves different schemes, but their basis set needs are unclear.

Purpose of the Study:

  • To assess the basis set requirements for three schemes that go beyond the electric-dipole approximation in x-ray spectroscopy simulations.
  • To compare the convergence and accuracy of these schemes.

Main Methods:

  • Calculations were performed on radium atom transitions (core and valence) using four-component relativistic TD-HF theory.
  • Dyall.aeXz (X = 2, 3, 4) basis sets were employed.
  • Radial distributions of transition moment densities were visualized.

Main Results:

  • The generalized length representation electric multipole converges most easily.
  • Magnetic multipole moments show a similar trend but are harder to converge.
  • The generalized velocity representation electric multipoles are most difficult to converge, showing artifacts with larger basis sets.

Conclusions:

  • The full semi-classical light-matter interaction scheme is recommended for x-ray spectroscopy simulations.
  • Truncated multipole expansions, particularly the velocity representation, can introduce significant errors due to basis set limitations.