Skip to main content
Journal cover image

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.

Publication ,  Journal Article
Jin, Y; Zhang, D; Chen, Z; Su, NQ; Yang, W
Published in: The journal of physical chemistry letters
October 2017

A new self-consistent procedure for calculating the total energy with an orbital-dependent density functional approximation (DFA), the generalized optimized effective potential (GOEP), is developed in the present work. The GOEP is a nonlocal Hermitian potential that delivers the sets of occupied and virtual orbitals and minimizes the total energy. The GOEP optimization leads to the same minimum as does the orbital optimization. The GOEP method is promising as an effective optimization approach for orbital-dependent functionals, as demonstrated for the self-consistent calculations of the random phase approximation (RPA) to the correlation functionals in the particle-hole (ph) and particle-particle (pp) channels. The results show that the accuracy in describing the weakly interacting van der Waals systems is significantly improved in the self-consistent calculations. In particular, the important single excitations contribution in non-self-consistent RPA calculations can be captured self-consistently through the GOEP optimization, leading to orbital renormalization, without using the single excitations in the energy functional.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

October 2017

Volume

8

Issue

19

Start / End Page

4746 / 4751

Related Subject Headings

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

Citation

APA
Chicago
ICMJE
MLA
NLM
Jin, Y., Zhang, D., Chen, Z., Su, N. Q., & Yang, W. (2017). Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The Journal of Physical Chemistry Letters, 8(19), 4746–4751. https://doi.org/10.1021/acs.jpclett.7b02165
Jin, Ye, Du Zhang, Zehua Chen, Neil Qiang Su, and Weitao Yang. “Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.The Journal of Physical Chemistry Letters 8, no. 19 (October 2017): 4746–51. https://doi.org/10.1021/acs.jpclett.7b02165.
Jin Y, Zhang D, Chen Z, Su NQ, Yang W. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The journal of physical chemistry letters. 2017 Oct;8(19):4746–51.
Jin, Ye, et al. “Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.The Journal of Physical Chemistry Letters, vol. 8, no. 19, Oct. 2017, pp. 4746–51. Epmc, doi:10.1021/acs.jpclett.7b02165.
Jin Y, Zhang D, Chen Z, Su NQ, Yang W. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The journal of physical chemistry letters. 2017 Oct;8(19):4746–4751.
Journal cover image

Published In

The journal of physical chemistry letters

DOI

EISSN

1948-7185

ISSN

1948-7185

Publication Date

October 2017

Volume

8

Issue

19

Start / End Page

4746 / 4751

Related Subject Headings

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