Double k-Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches

Double k-Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches

Convergence with respect to the size of the k-points sampling grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by proposing a double grid approach to k-sampling compatible with...

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Bibliographic Details
Main Authors: Ignacio M. Alliati, Davide Sangalli, Myrta Grüning
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-01-01
Series:Frontiers in Chemistry
Subjects:
theoretical spectroscopy
optical properties
Bethe-Salpeter equation (BSE)
excitonic effects
semiconductors
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.763946/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.763946/full

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