Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216208:11320/18:10384678

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

98

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

155143

Kód UT WoS článku

000448595400001

EID výsledku v databázi Scopus

2-s2.0-85056421043