Self-screening corrections beyond the random-phase approximation : Applications to band gaps of semiconductors
(2023) In Physical Review B 107(12).- Abstract
The self-screening error in the random-phase approximation and the GW approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. Here, we apply two of these, a self-screening and a so-called self-polarization correction scheme, to model calculations to examine their applicability. We also apply a local form of the self-screening correction to ab initio calculations of real materials. We find indications for the self-polarization scheme to be the more appropriate choice of correction for localized states, while we additionally observe that it suffers from causality violations in the strongly correlated regime. The self-screening correction, on the other hand,... (More)
The self-screening error in the random-phase approximation and the GW approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. Here, we apply two of these, a self-screening and a so-called self-polarization correction scheme, to model calculations to examine their applicability. We also apply a local form of the self-screening correction to ab initio calculations of real materials. We find indications for the self-polarization scheme to be the more appropriate choice of correction for localized states, while we additionally observe that it suffers from causality violations in the strongly correlated regime. The self-screening correction, on the other hand, significantly improves the description in more delocalized states. It is found to provide a notable reduction in the remaining GWA error when calculating the band gaps of several semiconductors, indicating a physical explanation for a part of the remaining discrepancy in one-shot GW compared with experiment, while leaving the localized semicore d states mostly unaffected.
(Less)
- author
- Christiansson, Viktor and Aryasetiawan, Ferdi LU
- organization
- publishing date
- 2023
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B
- volume
- 107
- issue
- 12
- article number
- 125105
- publisher
- American Physical Society
- external identifiers
-
- scopus:85150936526
- ISSN
- 2469-9950
- DOI
- 10.1103/PhysRevB.107.125105
- language
- English
- LU publication?
- yes
- id
- 76cef2e2-c9cd-4a34-96b4-dd8b435288b1
- date added to LUP
- 2023-05-23 11:13:26
- date last changed
- 2023-05-23 11:13:26
@article{76cef2e2-c9cd-4a34-96b4-dd8b435288b1,
abstract = {{<p>The self-screening error in the random-phase approximation and the GW approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. Here, we apply two of these, a self-screening and a so-called self-polarization correction scheme, to model calculations to examine their applicability. We also apply a local form of the self-screening correction to ab initio calculations of real materials. We find indications for the self-polarization scheme to be the more appropriate choice of correction for localized states, while we additionally observe that it suffers from causality violations in the strongly correlated regime. The self-screening correction, on the other hand, significantly improves the description in more delocalized states. It is found to provide a notable reduction in the remaining GWA error when calculating the band gaps of several semiconductors, indicating a physical explanation for a part of the remaining discrepancy in one-shot GW compared with experiment, while leaving the localized semicore d states mostly unaffected.</p>}},
author = {{Christiansson, Viktor and Aryasetiawan, Ferdi}},
issn = {{2469-9950}},
language = {{eng}},
number = {{12}},
publisher = {{American Physical Society}},
series = {{Physical Review B}},
title = {{Self-screening corrections beyond the random-phase approximation : Applications to band gaps of semiconductors}},
url = {{http://dx.doi.org/10.1103/PhysRevB.107.125105}},
doi = {{10.1103/PhysRevB.107.125105}},
volume = {{107}},
year = {{2023}},
}