Beyond the quasiparticle approximation: Fully self-consistent GW calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00506516" target="_blank" >RIV/61388955:_____/18:00506516 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/18:10384678
Result on the web
<a href="http://hdl.handle.net/11104/0297746" target="_blank" >http://hdl.handle.net/11104/0297746</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.98.155143" target="_blank" >10.1103/PhysRevB.98.155143</a>
Alternative languages
Result language
angličtina
Original language name
Beyond the quasiparticle approximation: Fully self-consistent GW calculations
Original language description
We present quasiparticle (QP) energies from fully self-consistent GW (scGW) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented-wave methodology. To obtain converged results, both finite basis-set corrections and k-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so-called head correction. It is shown that the inclusion of the head corrections in the scG W calculations is critical to obtain accurate QP energies with a reasonable k-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot G(0)W(0), QP self-consistent G(W), and previously available scGW results as well as experimental results.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
2469-9950
e-ISSN
—
Volume of the periodical
98
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
155143
UT code for WoS article
000448595400001
EID of the result in the Scopus database
2-s2.0-85056421043