Rename reference Graml2023 to Graml2024

This commit is contained in:
Ole Schütt 2024-03-01 15:11:49 +01:00 committed by Ole Schütt
parent 7c94dfa130
commit 38a20dc40e
3 changed files with 10 additions and 9 deletions

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@ -225,7 +225,7 @@ convergence is found, the code terminates earlier. "SC_GW0_ITER 1" corresponds t
## 5. GW for 2D materials: Example monolayer MoS2
There is also a periodic GW implementation [](#Graml2023) in CP2K that targets large cells of 2D
There is also a periodic GW implementation [](#Graml2024) in CP2K that targets large cells of 2D
materials, for example defects or moiré structures.
For computing the G0W0@LDA quasiparticle energy levels of monolayer MoS2, please use the input file
@ -350,9 +350,9 @@ Some remarks:
- The computational parameters from the input file reach numerical convergence of the band gap
within ~ 50 meV (TZVP basis set, 10 time/frequency points). Detailed convergence test is available
in the SI, Table S1 of [](#Graml2023) (SI is an ancillary file that can be downloaded via
[arXiv:2306.16066v1](https://arxiv.org/format/2306.16066) "Download source"). We recommend the
numerical parameters from the input file for large-scale GW calculations.
in the SI, Table S1 of [](#Graml2024) (SI is an ancillary file that can be downloaded
[here](https://ndownloader.figstatic.com/files/44545568)). We recommend the numerical parameters
from the input file for large-scale GW calculations.
- The code also outputs SOC splittings of the levels based on the SOC parameters from
Hartwigsen-Goedecker-Hutter pseudopotentials [](#Hartwigsen1998). DFT eigenvalues with SOC are

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@ -89,8 +89,9 @@ MODULE bibliography
Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023, Wang2018, Zeng2023
Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
Bussy2023, Wang2018, Zeng2023, Graml2024
CONTAINS
@ -4890,7 +4891,7 @@ CONTAINS
"ER"), &
DOI="10.1063/5.0030764")
CALL add_reference(key=Graml2023, ISI_record=s2a( &
CALL add_reference(key=Graml2024, ISI_record=s2a( &
"AU Graml, Maximilian", &
" Zollner, Klaus", &
" Hernangómez-Pérez, Daniel", &

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@ -14,7 +14,7 @@ MODULE gw_utils
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_type
USE bibliography, ONLY: Graml2023,&
USE bibliography, ONLY: Graml2024,&
cite_reference
USE cell_types, ONLY: cell_type,&
pbc
@ -122,7 +122,7 @@ CONTAINS
CALL timeset(routineN, handle)
CALL cite_reference(Graml2023)
CALL cite_reference(Graml2024)
CALL read_gw_input_parameters(bs_env, bs_sec)