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Theoretical Chemistry Accounts

, Volume 105, Issue 1, pp 62–67 | Cite as

Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory

  • Juanita Jaramillo
  • Gustavo E. Scuseria
Regular article

Abstract.

We assess the performance of the Van Voorhis–Scuseria exchange–correlation functional (VSXC), a kinetic-energy-density-dependent exchange–correlation functional recently developed in our group, for calculating vertical excitation energies using time-dependent density functional theory in a benchmark set of molecules. Overall, VSXC performs very well, with accuracy similar to that of hybrid functionals such as the hybrid Perdew–Burke–Ernzerhof functional and Becke's three parameter hybrid method with the Lee, Yang, and Parr correlation functional, which contain a portion of Hartree–Fock exchange.

Key words: Density functional theory – Kinetic-energy-density-dependent functional – Time-dependent density functional theory – Excitation energy 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Juanita Jaramillo
    • 1
  • Gustavo E. Scuseria
    • 1
  1. 1.Department of Chemistry and Center for Nanoscale Science and Technology, Mail Stop 60, Rice University, Houston, TX 77005-1892, USAUS

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