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Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Hybrid functionals applied to extended systems.

M Marsman1, J Paier, A Stroppa

  • 1Faculty of Physics, Universität Wien, and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary
This summary is machine-generated.

This study evaluates hybrid Hartree-Fock/density-functional-theory functionals for describing extended systems. It also details calculating Hartree-Fock exchange in reciprocal space for plane wave methods.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Condensed matter physics

Background:

  • Accurate prediction of material properties is crucial for scientific advancement.
  • Hybrid Hartree-Fock/density-functional-theory (DFT) methods offer improved accuracy over traditional DFT.
  • Efficient computation of these methods for extended systems is an ongoing challenge.

Purpose of the Study:

  • To provide an overview of structural, thermochemical, and electronic property descriptions using common hybrid functionals.
  • To discuss the evaluation of Hartree-Fock exchange interactions in reciprocal space.
  • To highlight the relevance for plane wave basis set methods with periodic boundary conditions.

Main Methods:

  • Utilized well-established hybrid functionals: PBE0, HSE03, and B3LYP.
  • Focused on the application to extended systems.
  • Investigated the calculation of Hartree-Fock exchange in reciprocal space.

Main Results:

  • Demonstrated the capability of selected hybrid functionals in describing key properties of extended systems.
  • Provided insights into the computational aspects of Hartree-Fock exchange evaluation.
  • Addressed the implications for plane wave-based electronic structure calculations.

Conclusions:

  • Hybrid functionals are effective tools for studying extended systems.
  • Efficient reciprocal space evaluation of Hartree-Fock exchange is important for computational efficiency.
  • The presented overview aids researchers in selecting appropriate methods for materials property prediction.