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Accurate density functional made more versatile.

Subrata Jana1, Sushant Kumar Behera1, Szymon Śmiga2

  • 1School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India.

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|July 16, 2021
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This summary is machine-generated.

A new correlation energy functional improves upon the Tao-Mo (TM) semilocal functional for condensed matter physics and quantum chemistry. This self-interaction-free functional offers broad applicability for solving complex solid-state problems.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • The Tao-Mo (TM) semilocal functional is widely used but has limitations.
  • Addressing the order-of-limit and self-interaction errors is crucial for accurate electronic structure calculations.

Purpose of the Study:

  • To develop a one-electron self-interaction-free correlation energy functional.
  • To enhance the performance of the Tao-Mo (TM) functional for general applications in condensed matter physics and quantum chemistry.

Main Methods:

  • The proposed functional is compatible with the order-of-limit problem-free Tao-Mo (TM) semilocal functional.
  • It incorporates the TM exchange hole model and a slowly varying density correction.

Main Results:

  • The new functional demonstrates improved performance across various condensed matter and chemical systems compared to the original TM functional.
  • Specific improvements are noted in calculations of relative energy differences, such as for MnO2 polymorphs.

Conclusions:

  • The developed exchange-correction functional offers broad applicability.
  • It shows promise for solving challenging problems in solid-state physics and quantum chemistry.