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Rename reference Graml2023 to Graml2024
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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
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## 5. GW for 2D materials: Example monolayer MoS2
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There is also a periodic GW implementation [](#Graml2023) in CP2K that targets large cells of 2D
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There is also a periodic GW implementation [](#Graml2024) in CP2K that targets large cells of 2D
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materials, for example defects or moiré structures.
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For computing the G0W0@LDA quasiparticle energy levels of monolayer MoS2, please use the input file
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@ -350,9 +350,9 @@ Some remarks:
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- The computational parameters from the input file reach numerical convergence of the band gap
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within ~ 50 meV (TZVP basis set, 10 time/frequency points). Detailed convergence test is available
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in the SI, Table S1 of [](#Graml2023) (SI is an ancillary file that can be downloaded via
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[arXiv:2306.16066v1](https://arxiv.org/format/2306.16066) "Download source"). We recommend the
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numerical parameters from the input file for large-scale GW calculations.
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in the SI, Table S1 of [](#Graml2024) (SI is an ancillary file that can be downloaded
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[here](https://ndownloader.figstatic.com/files/44545568)). We recommend the numerical parameters
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from the input file for large-scale GW calculations.
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- The code also outputs SOC splittings of the levels based on the SOC parameters from
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Hartwigsen-Goedecker-Hutter pseudopotentials [](#Hartwigsen1998). DFT eigenvalues with SOC are
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@ -89,8 +89,9 @@ MODULE bibliography
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Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
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cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
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Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
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Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
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Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023, Wang2018, Zeng2023
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Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
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Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
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Bussy2023, Wang2018, Zeng2023, Graml2024
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CONTAINS
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@ -4890,7 +4891,7 @@ CONTAINS
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"ER"), &
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DOI="10.1063/5.0030764")
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CALL add_reference(key=Graml2023, ISI_record=s2a( &
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CALL add_reference(key=Graml2024, ISI_record=s2a( &
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"AU Graml, Maximilian", &
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" Zollner, Klaus", &
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" Hernangómez-Pérez, Daniel", &
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@ -14,7 +14,7 @@ MODULE gw_utils
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USE atomic_kind_types, ONLY: atomic_kind_type,&
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get_atomic_kind_set
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USE basis_set_types, ONLY: gto_basis_set_type
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USE bibliography, ONLY: Graml2023,&
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USE bibliography, ONLY: Graml2024,&
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cite_reference
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USE cell_types, ONLY: cell_type,&
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pbc
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@ -122,7 +122,7 @@ CONTAINS
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CALL timeset(routineN, handle)
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CALL cite_reference(Graml2023)
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CALL cite_reference(Graml2024)
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CALL read_gw_input_parameters(bs_env, bs_sec)
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