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Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory.

Publication ,  Journal Article
Mei, Y; Chen, Z; Yang, W
Published in: The journal of physical chemistry letters
December 2020

The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). However, the application of LOSC to DFAs was mainly through a post self-consistent field (SCF) manner, and few results from applying LOSC to DFAs in an SCF manner have been reported. The reason is that the originally proposed SCF approach to SCF-LOSC calculation uses an approximate Hamiltonian and encounters convergence problems easily in practice. In this work, we develop a new SCF approach with a correct Hamiltonian and achieve reliable SCF-LOSC calculations. We demonstrate the capability of the new SCF approach for SCF-LOSC to correctly describe the electron densities, total energies, and energy-level alignment for the molecular dissociation process, while conventional DFAs or LOSC-DFAs with post-SCF calculations show large errors. This work demonstrates that the new SCF approach for SCF-LOSC would be a promising method for studying problems for correct electron densities and energy-level alignments in large systems.

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Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

December 2020

Volume

11

Issue

23

Start / End Page

10269 / 10277

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. (2020). Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. The Journal of Physical Chemistry Letters, 11(23), 10269–10277. https://doi.org/10.1021/acs.jpclett.0c03133
Mei, Yuncai, Zehua Chen, and Weitao Yang. “Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory.The Journal of Physical Chemistry Letters 11, no. 23 (December 2020): 10269–77. https://doi.org/10.1021/acs.jpclett.0c03133.
Mei, Yuncai, et al. “Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory.The Journal of Physical Chemistry Letters, vol. 11, no. 23, Dec. 2020, pp. 10269–77. Epmc, doi:10.1021/acs.jpclett.0c03133.
Journal cover image

Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

December 2020

Volume

11

Issue

23

Start / End Page

10269 / 10277

Related Subject Headings

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