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Related Concept Videos

Molecular Orbital Theory I02:35

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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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Updated: May 22, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening.

Jacob Z Williams1, Weitao Yang2

  • 1Department of Chemistry, Duke University, Durham, NC 27708, USA.

Physical Review. B
|May 21, 2026
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) struggles with delocalization error. Our new lrLOSC method corrects this error, improving predictions for materials and molecules.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Density functional theory (DFT) is a powerful tool for materials science.
  • Delocalization error in DFT leads to inaccurate predictions, such as underestimated band gaps and misaligned interface energy levels.
  • Accurate modeling of materials and molecules is crucial for scientific advancement.

Purpose of the Study:

  • To introduce a new method, lrLOSC, to correct delocalization error in DFT.
  • To improve the accuracy of predicting fundamental band gaps and energy levels in materials.
  • To enable unified DFT modeling of molecules, materials, and their interfaces.

Main Methods:

  • Development and implementation of the lrLOSC method.
  • Application of lrLOSC to predict fundamental gaps for eleven materials.
  • Parallel implementation of lrLOSC for molecular property calculations.

Main Results:

  • lrLOSC corrects delocalization error across a wide range of material band gaps.
  • Predicted fundamental gaps for eleven materials are accurate to within 0.22 eV.
  • Nonzero total energy corrections are provided, and molecular properties show improvement.

Conclusions:

  • lrLOSC effectively addresses delocalization error in DFT calculations.
  • The method enhances the predictive accuracy for material properties and molecular behavior.
  • lrLOSC represents a significant step towards unified DFT modeling across different systems.