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- W2479410172 endingPage "034107" @default.
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- W2479410172 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." @default.
- W2479410172 created "2016-08-23" @default.
- W2479410172 creator A5008657732 @default.
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- W2479410172 date "2016-07-21" @default.
- W2479410172 modified "2023-10-11" @default.
- W2479410172 title "The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory" @default.
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- W2479410172 doi "https://doi.org/10.1063/1.4955497" @default.
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