Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G66: Novel Techniques
11:30 AM–2:30 PM,
Tuesday, March 15, 2022
Room: Hyatt Regency Hotel -Grant Park D
Chair: Timothy Kidd, INI
Abstract: G66.00005 : Efficient GW calculations in two dimensional through the interpolation of the screened potential*
12:18 PM–12:30 PM
Presenter:
Alberto Guandalini
(Consiglio Nazionale delle Ricerche (CNR))
Authors:
Alberto Guandalini
(Consiglio Nazionale delle Ricerche (CNR))
Pino D'Amico
(Consiglio Nazionale delle Ricerche (CNR))
Andrea Ferretti
(Consiglio Nazionale delle Ricerche (CNR))
Daniele Varsano
(Consiglio Nazionale delle Ricerche (CNR))
We test our method by computing the bandgap for three prototypical materials: a wide bandgap insulator (hBN), a transition metal dichalcogenide (MoS2), and an anisotropic semiconductor (phosphorene). A speed-up of at least two orders of magnitude is found for all the systems considered.
*This work has been partially supported by the EU Centre of Excellence "MaX - MAterials design atthe eXascale" (Project No. 824143), and SUPER (Supercompu0ng Unified PlaRorm - Emilia-Romagna) from Emilia-Romagna POR-FESR 2014-2020 regional funds.
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