skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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.

Authors:
Publication Date:
OSTI Identifier:
22675938
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 3; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; APPROXIMATIONS; ATOMIZATION; COMPUTER-AIDED MANUFACTURING; CORRELATIONS; DENSITY FUNCTIONAL METHOD; EXCITATION; IONIZATION; RYDBERG STATES

Citation Formats

Jin, Yifan, and Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. United States: N. p., 2016. Web. doi:10.1063/1.4955497.
Jin, Yifan, & Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu. The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory. United States. doi:10.1063/1.4955497.
Jin, Yifan, and Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu. Thu . "The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory". United States. doi:10.1063/1.4955497.
@article{osti_22675938,
title = {The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory},
author = {Jin, Yifan and Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu},
abstractNote = {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.},
doi = {10.1063/1.4955497},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 3,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}