Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators

Sadigh, Babak; Erhart, Paul; Åberg, Daniel

doi:10.1103/PhysRevB.92.075202

Title: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators

Full Record
Other Related Research

Authors:: Sadigh, Babak; Erhart, Paul; Åberg, Daniel

Publication Date:: Mon Aug 10 00:00:00 EDT 2015

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1209588

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 92; Journal Issue: 7; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Sadigh, Babak, Erhart, Paul, and Åberg, Daniel. Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.075202.

Copy to clipboard


                    Sadigh, Babak, Erhart, Paul, & Åberg, Daniel. Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators.  United States.  https://doi.org/10.1103/PhysRevB.92.075202

Copy to clipboard


                    Sadigh, Babak, Erhart, Paul, and Åberg, Daniel. Mon .  
"Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators".  United States.  https://doi.org/10.1103/PhysRevB.92.075202.

Copy to clipboard


                    
@article{osti_1209588,

  title        = {Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators},

  author       = {Sadigh, Babak and Erhart, Paul and Åberg, Daniel},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.92.075202},

  journal      = {Physical Review B},

  number       = 7,

  volume       = 92,

  place        = {United States},

  year         = {Mon Aug 10 00:00:00 EDT 2015},

  month        = {Mon Aug 10 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.92.075202

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 32 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators

Journal Article Sadigh, Babak ; Erhart, Paul ; Åberg, Daniel - Physical Review. B, Condensed Matter and Materials Physics
https://doi.org/10.1103/PhysRevB.92.075202

Full Text Available
Ensemble density variational methods with self- and ghost-interaction-corrected functionals

Journal Article Pastorczak, Ewa ; Pernal, Katarzyna - Journal of Chemical Physics

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introducedmore »« less
https://doi.org/10.1063/1.4866998
Measurement of the variations in the average total kinetic energy for fission fragments as a function of the excitation energy of the fissioning system (in French)

Technical Report Mazur, C ; Paya, D ; Rao, B V.N.

The variation of the average kinetic energy of the fission fragments in the $sup 235$U($alpha$,f) reaction is investigated. (FR)
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Journal Article Akter, Sharmin ; Yamamoto, Yoh ; Diaz, Carlos ; ... - Journal of Chemical Physics

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) ofmore »« less
https://doi.org/10.1063/5.0025601

Full Text Available
Eikonal field theory description of interacting pomerons. [Total cross sections, Feynman graphs, self-energy radiative correction, unitarity]

Conference Fried, H. M.

Starting from an underlying field theory in Eikonal approximation, interacting Pomerons are produced by retaining those Feynman graphs that correspond to self-energy and related radiative corrections. Multiple Reggeon t-channel thresholds may be viewed in a simple s-channel field theory framework, while the degree of s-channel unitarity required depends upon the spin content of the underlying field theory and the classes of permitted processes. An approximate Eikonal calculation suggests how restricted triple-Pomeron interactions can serve to remove the bare Pomeron, and substitute an alternate asymptotic expression for o/sub TOT/.
Full Text Available

Similar Records