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Reducing the Many-Electron Self-Interaction Error in the Second-Order Screened Exchange Method.

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New down-scaled second-order screened exchange (SOSEX) methods, dsSOSEX and seSOSEX, reduce many-body self-correlation errors in molecular systems. The dsSOSEX method offers improved accuracy for noncovalent interactions and energetics, making it preferable.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • The second-order screened exchange (SOSEX) method accurately captures one-body self-correlation error and long-range dispersion interactions.
  • However, SOSEX suffers from many-body self-correlation error in molecular systems.

Purpose of the Study:

  • To develop new nonlocal functionals by down-scaling higher-order SOSEX terms to mitigate many-body self-correlation error.
  • To enhance the accuracy of calculating noncovalent interaction energies, reaction energies, and barrier heights.

Main Methods:

  • Construction of down-scaled SOSEX (dsSOSEX) and scaled equation SOSEX (seSOSEX) functionals.
  • Evaluation of methods using He2+ and H2 potential energy curves.
  • Comparison with original SOSEX, direct random phase approximation (dRPA), and beyond-dRPA methods.

Main Results:

  • dsSOSEX and seSOSEX significantly improve accuracy for noncovalent interactions, reaction energies, and barrier heights compared to original SOSEX.
  • dsSOSEX enhances the description of medium- and long-range correlation, beneficial for isogyric processes.
  • seSOSEX improves short- and medium-range electronic structure rearrangements, relevant for atomization energies.

Conclusions:

  • dsSOSEX and seSOSEX effectively reduce many-body self-correlation errors, with dsSOSEX showing slightly less error in He2+ calculations.
  • Both methods can reduce static correlation errors at medium ranges, as demonstrated with the H2 curve.
  • The dsSOSEX method is generally preferred due to its superior description of medium- and long-range correlation, leading to more accurate energetics.