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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Rationale for switching to nonlocal functionals in density functional theory.

P Lazić1, N Atodiresei, V Caciuc

  • 1Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA. plazic@mit.edu

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|October 4, 2012
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) calculations are enhanced by nonlocal correlation functionals, like vdW-DF. This improves accuracy for systems with van der Waals forces, including graphene nanodomes and CO adsorption on metal surfaces.

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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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Area of Science:

  • Computational physics
  • Materials science
  • Surface science

Background:

  • Density functional theory (DFT) is a standard tool for electronic structure calculations.
  • Current semilocal functionals (GGA) lack nonlocal correlation, limiting accuracy for van der Waals forces.
  • The vdW-DF correlation functional offers a solution for nonlocal correlations.

Purpose of the Study:

  • To demonstrate the effectiveness of vdW-DF functionals in DFT.
  • To show seamless treatment of bonding regimes from chemisorption to physisorption.
  • To highlight the importance of nonlocal correlation for various surface science systems.

Main Methods:

  • Utilizing nonlocal vdW-DF correlation functionals in DFT.
  • Applying methods to graphene nanodomes on Ir(111).
  • Analyzing CO adsorption on metal surfaces.

Main Results:

  • vdW-DF functionals improve DFT accuracy for systems with van der Waals forces.
  • Seamless treatment of bonding from chemisorption to physisorption is achieved.
  • Nonlocal correlation is crucial even for strongly chemisorbed systems.

Conclusions:

  • vdW-DF functionals represent a systematic and consistent improvement for DFT.
  • These functionals are beneficial for a wide range of systems, including graphene and adsorbed molecules.
  • Further research on the exchange part of vdW-DF functionals is warranted.