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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Screened hybrid density functionals for solid-state chemistry and physics.

Benjamin G Janesko1, Thomas M Henderson, Gustavo E Scuseria

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

Physical Chemistry Chemical Physics : PCCP
|March 14, 2009
PubMed
Summary

This study addresses limitations of hybrid functionals for solid-state materials. It introduces the Heyd-Scuseria-Ernzerhof screened hybrid functional for accurate solid-state calculations.

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Area of Science:

  • Solid-state chemistry and physics
  • Computational materials science
  • Quantum chemistry

Background:

  • Density functional theory (DFT) with hybrid functionals accurately predicts molecular properties.
  • Conventional hybrid functionals face challenges with solids, particularly metals and narrow-bandgap semiconductors, due to slow exchange term decay and unphysical features.
  • Accurate computational methods are crucial for understanding solid-state materials.

Purpose of the Study:

  • To present an overview of developing hybrid exchange-correlation functionals tailored for solid materials.
  • To highlight the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional and its utility in solid-state applications.
  • To discuss ongoing advancements building upon the success of the HSE functional.

Main Methods:

  • Utilizing density functional theory (DFT) with hybrid exchange-correlation functionals.
  • Focusing on the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional.
  • Applying DFT-HSE to investigate the chemistry and physics of solids and surfaces.

Main Results:

  • Demonstrated the effectiveness of hybrid functionals for molecular properties.
  • Identified limitations of conventional hybrid functionals for solids, including metals and narrow-gap semiconductors.
  • Showcased the successful application of the HSE screened hybrid functional to solid-state systems.

Conclusions:

  • The Heyd-Scuseria-Ernzerhof screened hybrid functional offers a computationally tractable and accurate approach for solid-state calculations.
  • Further development of hybrid functionals is essential for advancing the understanding of solid-state materials.
  • The HSE functional serves as a robust foundation for future research in computational materials science.