Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session C22: Emerging Trends in MD Simulations and Machine Learning II
3:00 PM–6:00 PM,
Monday, March 15, 2021
Sponsoring
Units:
DCOMP GDS DSOFT DPOLY
Chair: Priya Vashishta, Univ of Southern California
Abstract: C22.00002 : Frequency dependence of W made simple using a multi-pole approximation*
3:12 PM–3:24 PM
Live
Presenter:
Dario Leon Valido
(FIM Dept, University of Modena & Reggio Emilia)
Authors:
Dario Leon Valido
(FIM Dept, University of Modena & Reggio Emilia)
Claudia Cardoso
(CNR-Istituto Nanoscienze)
Daniele Varsano
(CNR-Istituto Nanoscienze)
Elisa Molinari
(FIM Dept, University of Modena & Reggio Emilia)
Andrea Ferretti
(CNR-Istituto Nanoscienze)
In the GW approximation, the screened interaction W is a non-local and dynamical potential that may have a complex structure in its frequency dependence. A full description of such dependence in a large energy range is in many cases prohibitive: for this reason, it is common practice to approximate it using a plasmon pole (PP) model. The PP approach may however fail for inhomogeneous systems, such as interfaces and defects, and also for some bulk materials, including e.g. metals.
In this work we explore a multi-pole approach for getting an effective representation of W. We show that optimal sampling strategies in the complex plane can lead to accuracies comparable with full-frequency methods at much lower costs, and discuss the application of such strategies to relevant prototype systems.
*Partial support from the MaX Centre of Excellence in HPC applications, funded by the European Union program H2020-INFRAEDI-2018-1 (Grant No. 824143)
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