Cubic scaling GW: Towards fast quasiparticle calculations

Result code in 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>

Alternative codes found

RIV/00216208:11320/16:10331005

Result on the web

<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>

Result language

angličtina

Original language name

Cubic scaling GW: Towards fast quasiparticle calculations

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

2469-9950

e-ISSN

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Volume of the periodical

94

Issue of the periodical within the volume

16

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

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UT code for WoS article

000385242800003

EID of the result in the Scopus database

2-s2.0-84992051136