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Related Experiment Video

Updated: Jan 24, 2026

Non-radioactive in situ Hybridization Protocol Applicable for Norway Spruce and a Range of Plant Species
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Non-radioactive in situ Hybridization Protocol Applicable for Norway Spruce and a Range of Plant Species

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Range-separated hybrid density functionals made simple.

Éric Brémond1, Ángel José Pérez-Jiménez2, Juan Carlos Sancho-García2

  • 1Université Paris Diderot, Sorbonne Paris Cité, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baïf, F-75013 Paris, France.

The Journal of Chemical Physics
|June 3, 2019
PubMed
Summary
This summary is machine-generated.

Researchers developed a simple, nonempirical method to create range-separated exchange (RSX) hybrid density functionals. This approach accurately models molecular properties by reproducing the hydrogen atom

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Density Functional Theory (DFT) is a powerful computational tool.
  • Developing accurate and nonempirical density functionals remains a challenge.
  • Range-separated exchange (RSX) hybrids offer improved accuracy but often require empirical parameterization.

Purpose of the Study:

  • To present a novel, nonempirical route for deriving RSX hybrid and double hybrid density functionals.
  • To generalize the nonempirical determination of the range-separation parameter.
  • To improve the modeling of molecular systems and properties sensitive to self-interaction errors.

Main Methods:

  • Imposing an additional physical constraint on the exchange-correlation energy.
  • Enforcing the reproduction of the hydrogen atom's total energy.
  • Generalizing the nonempirical determination of the range-separation parameter for RSX functionals.

Main Results:

  • A new, simple, and nonempirical method for deriving RSX hybrid and double hybrid density functionals.
  • Successful generalization of the nonempirical range-separation parameter determination.
  • Accurate modeling of molecular systems and properties, including ionization potentials.
  • Reduction of one- and many-electron self-interaction errors.

Conclusions:

  • The proposed nonempirical approach provides a robust framework for developing accurate RSX density functionals.
  • This method effectively addresses limitations of existing functionals, particularly for properties prone to self-interaction errors.
  • The derived functionals demonstrate high accuracy in modeling various molecular properties.