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Jin Y, Bartlett RJ. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. J Chem Phys. 2016;145(3):034107doi: 10.1063/1.4955497.
Jin, Y., & Bartlett, R. J. (2016). The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. The Journal of chemical physics, 145(3), 034107. https://doi.org/10.1063/1.4955497
Jin, Yifan, and Bartlett, Rodney J. "The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory." The Journal of chemical physics vol. 145,3 (2016): 034107. doi: https://doi.org/10.1063/1.4955497
Jin Y, Bartlett RJ. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. J Chem Phys. 2016 Jul 21;145(3):034107. doi: 10.1063/1.4955497. PMID: 27448874.
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J Chem Phys. 2016 Jul 21;145(3):034107. doi: 10.1063/1.4955497.

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory.

The Journal of chemical physics

Yifan Jin, Rodney J Bartlett

Affiliations

  1. Quantum Theory Project and Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA.

PMID: 27448874 DOI: 10.1063/1.4955497

Abstract

This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.

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