Cubic scaling GW: Towards fast quasiparticle calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00463526" target="_blank" >RIV/61388955:_____/16:00463526 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/16:10331005

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.94.165109" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.94.165109</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.94.165109" target="_blank" >10.1103/PhysRevB.94.165109</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Cubic scaling GW: Towards fast quasiparticle calculations

Popis výsledku v původním jazyce

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling GW implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the polarizability and self-energy in the real-space and imaginary-time domains. The transformation from the imaginary time to the frequency domain is done by an efficient discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thiele's reciprocal difference approach. Finally, the method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, and LiF), and metals (Cu and SrVO3). The results are compared with conventional GW calculations. Good agreement is achieved, highlighting the strength of the present method.

Název v anglickém jazyce

Cubic scaling GW: Towards fast quasiparticle calculations

Popis výsledku anglicky

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling GW implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the polarizability and self-energy in the real-space and imaginary-time domains. The transformation from the imaginary time to the frequency domain is done by an efficient discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thiele's reciprocal difference approach. Finally, the method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, and LiF), and metals (Cu and SrVO3). The results are compared with conventional GW calculations. Good agreement is achieved, highlighting the strength of the present method.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

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

94

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000385242800003

EID výsledku v databázi Scopus

2-s2.0-84992051136