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Add reference Graml2024 for the large cell GW code and Pasquier2025 for the small cell GW code

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RemiPasquier 2025-12-06 16:31:21 +01:00 • committed by Ole Schütt
parent edd650bda2
commit c2d4c13835
3 changed files with 17 additions and 1 deletions
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10
src/common/bibliography.F
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@ -90,7 +90,7 @@ MODULE bibliography
Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024
VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025
CONTAINS
@ -1994,6 +1994,14 @@ CONTAINS
source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
year=2025, doi="10.1021/acs.jctc.5c01246")
CALL add_reference(key=Pasquier2025, &
authors=s2a("R. Pasquier", "M. Camarasa-Gómez", &
"A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), &
title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
"to atomically thin transition-metal dichalcogenides", &
source="Phys. Rev. B", volume="112", pages="205130", &
year=2025, doi="10.1103/v4zv-1pf9")
END SUBROUTINE add_all_references
END MODULE bibliography

4
src/gw_large_cell_gamma.F
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@ -12,6 +12,8 @@
! **************************************************************************************************
MODULE gw_large_cell_gamma
USE atomic_kind_types, ONLY: atomic_kind_type
USE bibliography, ONLY: Graml2024,&
cite_reference
USE cell_types, ONLY: cell_type,&
get_cell,&
pbc
@ -115,6 +117,8 @@ CONTAINS
CALL timeset(routineN, handle)
CALL cite_reference(Graml2024)
! G^occ_µλ(i|τ|,k=0) = sum_n^occ C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
! G^vir_µλ(i|τ|,k=0) = sum_n^vir C_µn(k=0) e^(-|(ϵ_nk=0-ϵ_F)τ|) C_λn(k=0)
! χ_PQ(iτ,k=0) = sum_λν [sum_µ (µν|P) G^occ_µλ(i|τ|)] [sum_σ (σλ|Q) G^vir_σν(i|τ|)]

4
src/gw_small_cell_full_kp.F
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@ -11,6 +11,8 @@
!> \date 05.2024
! **************************************************************************************************
MODULE gw_small_cell_full_kp
USE bibliography, ONLY: Pasquier2025,&
cite_reference
USE cp_cfm_types, ONLY: cp_cfm_create,&
cp_cfm_get_info,&
cp_cfm_release,&
@ -83,6 +85,8 @@ CONTAINS
CALL timeset(routineN, handle)
CALL cite_reference(Pasquier2025)
! G^occ_µλ(i|τ|,k) = sum_n^occ C_µn(k)^* e^(-|(ϵ_nk-ϵ_F)τ|) C_λn(k)
! G^vir_µλ(i|τ|,k) = sum_n^vir C_µn(k)^* e^(-|(ϵ_nk-ϵ_F)τ|) C_λn(k)
! k-point k -> cell S: G^occ/vir_µλ^S(i|τ|) = sum_k w_k G^occ/vir_µλ(i|τ|,k) e^(ikS)