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Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory.

Publication ,  Journal Article
Mei, Y; Chen, Z; Yang, W
Published in: The journal of physical chemistry letters
August 2021

We develop a second-order correction to commonly used density functional approximations (DFAs) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact quadratic correction to the DFA for the fractional charge behavior and uses the analytical second derivatives of the total energy with respect to fractional occupation numbers of the canonical molecular orbitals. For small and medium-size molecules, this correction leads to ground-state orbital energies that are a highly accurate approximation to the corresponding quasiparticle energies. It provides excellent predictions of ionization potentials, electron affinities, photoemission spectrum, and photoexcitation energies beyond previous approximate second-order approaches, thus showing potential for broad applications in computational spectroscopy.

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Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

August 2021

Volume

12

Issue

30

Start / End Page

7236 / 7244

Related Subject Headings

  • 51 Physical sciences
  • 34 Chemical sciences
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Mei, Y., Chen, Z., & Yang, W. (2021). Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The Journal of Physical Chemistry Letters, 12(30), 7236–7244. https://doi.org/10.1021/acs.jpclett.1c01962
Mei, Yuncai, Zehua Chen, and Weitao Yang. “Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory.The Journal of Physical Chemistry Letters 12, no. 30 (August 2021): 7236–44. https://doi.org/10.1021/acs.jpclett.1c01962.
Mei Y, Chen Z, Yang W. Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The journal of physical chemistry letters. 2021 Aug;12(30):7236–44.
Mei, Yuncai, et al. “Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory.The Journal of Physical Chemistry Letters, vol. 12, no. 30, Aug. 2021, pp. 7236–44. Epmc, doi:10.1021/acs.jpclett.1c01962.
Mei Y, Chen Z, Yang W. Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The journal of physical chemistry letters. 2021 Aug;12(30):7236–7244.
Journal cover image

Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

August 2021

Volume

12

Issue

30

Start / End Page

7236 / 7244

Related Subject Headings

  • 51 Physical sciences
  • 34 Chemical sciences
  • 03 Chemical Sciences
  • 02 Physical Sciences