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Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential

Ireneusz Grabowski1, Eduardo Fabiano2, Andrew M Teale3

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Summary
This summary is machine-generated.

We analyzed correlated optimized effective potential (OEP) functionals for electronic structure calculations. A new composite approach, OEP2-SOSh, achieves high accuracy with reduced computational cost.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Electronic structure theory

Background:

  • Correlated optimized effective potential (OEP) functionals are crucial for accurate electronic structure calculations.
  • Second-order correlation energy plays a significant role in these functionals.
  • Investigating singly- and doubly-excited contributions is essential for understanding functional performance.

Purpose of the Study:

  • To analyze the performance of spin-resolved second-order correlation energy OEP functionals.
  • To evaluate the impact of scaling same- and opposite-spin components.
  • To introduce and assess a computationally efficient, high-accuracy composite OEP functional.

Main Methods:

  • Comparison of OEP results with Kohn-Sham (KS) quantities derived from accurate ab initio densities.
  • Detailed investigation of singly- and doubly-excited contributions.
  • Analysis of the recently proposed scaled-opposite-spin OEP functional.
  • Development and evaluation of size-extensive approaches for scaling coefficient selection.

Main Results:

  • System-dependent selection of the scaling coefficient is necessary for high accuracy.
  • The scaled-opposite-spin OEP functional offers computational advantages.
  • A composite approach, OEP2-SOSh, based on post-SCF correlation energy rescaling, achieves high accuracy.
  • OEP2-SOSh performance is comparable to leading OEP methods but with lower computational effort.

Conclusions:

  • The OEP2-SOSh functional provides a balance of high accuracy and computational efficiency.
  • This composite approach offers a viable alternative for accurate electronic structure calculations.
  • Careful selection of scaling coefficients remains critical for optimizing OEP functional performance.