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Correction: Long-range corrected density functional through the density matrix expansion based semilocal exchange

Bikash Patra1, Subrata Jana, Prasanjit Samal

  • 1School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India. bikash.patra@niser.ac.in.

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Summary

This correction clarifies the long-range corrected density functional method. It addresses the semilocal exchange hole using density matrix expansion for improved accuracy in computational chemistry.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Context:

  • The original study introduced a novel long-range corrected density functional.
  • Accurate representation of the exchange hole is crucial for density functional theory (DFT).
  • Density matrix expansion (DME) offers a method to approximate the exchange hole.

Purpose:

  • To provide a correction to the previously published work.
  • To refine the description of the semilocal exchange hole within the long-range corrected functional.
  • To ensure the accurate implementation and application of the proposed density functional.

Summary:

  • This communication corrects a specific aspect of the long-range corrected density functional developed by Patra et al.
  • The correction pertains to the density matrix expansion based semilocal exchange hole formulation.
  • Ensures the fidelity of the computational methods discussed in the original paper.

Impact:

  • Improves the reliability of computational chemistry predictions using this specific functional.
  • Facilitates more accurate electronic structure calculations.
  • Contributes to the ongoing development of robust density functional approximations for chemical and material properties.