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Random phase approximation with second-order screened exchange for current-carrying atomic states.

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Area of Science:

  • Computational Quantum Chemistry
  • Electronic Structure Theory
  • Density Functional Theory

Background:

  • Accurate treatment of open-shell atoms is crucial in quantum chemistry.
  • Random Phase Approximation (RPA) and its variants are used for electronic correlation.
  • Implicit current density functionals are needed for systems with magnetic fields or currents.

Purpose of the Study:

  • To implement and evaluate the direct random phase approximation (RPA) and RPA with second-order screened exchange (SOSEX) using complex orbitals for open-shell atoms.
  • To assess the performance of RPA-type functionals as implicit current density functionals.
  • To investigate the impact of different orbital basis sets on the accuracy of post-self-consistent-field (post-SCF) RPA calculations.

Main Methods:

  • Implementation of direct RPA and RPA+SOSEX using complex orbitals.
  • Evaluation of correlation energies, total atomic energies, and ionization energies.
  • Comparison of results using reference orbitals from Kohn-Sham (semi-local) and exact exchange (non-local) calculations, as well as a hybrid approach.

Main Results:

  • RPA+SOSEX significantly improves total energy accuracy over RPA, particularly for lighter elements.
  • Orbital basis set choice critically affects post-SCF RPA-type functional results.
  • A hybrid reference orbital set (combining exact exchange and PBE-optimized orbitals) with RPA+SOSEX correlation and exact exchange yields the best overall performance for open-shell atoms.

Conclusions:

  • RPA+SOSEX provides a substantial improvement in accuracy for open-shell atom calculations.
  • The choice of reference orbitals is vital for reliable post-SCF RPA-type calculations.
  • RPA-like functionals with SOSEX correction are effective and practical implicit current density functionals.