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Merged
awvwgk merged 1 commit into from
Jul 20, 2026
Merged

Add Skala-1.1 #201

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5 changes: 4 additions & 1 deletion assets/parameters.toml
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Expand Up @@ -629,6 +629,9 @@ d3.zero = {rs6=1.53, doi="10.1038/s43588-022-00371-5"}
[parameter."skala-1.0"]
d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.48550/arXiv.2506.14665"}

[parameter."skala-1.1"]
d3.bj = {a1=0.3981, s8=1.9889, a2=4.4211, doi="10.48550/arXiv.2506.14665"}

[citation."10.1063/1.3382344"] # DFT-D3(0)
title = "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu"
author = ["Stefan Grimme", "Jens Antony", "Stephan Ehrlich", "Helge Krieg"]
Expand Down Expand Up @@ -893,7 +896,7 @@ published = 2022-12-23

[citation."10.48550/arXiv.2506.14665"] # Skala
title = "Accurate and scalable exchange-correlation with deep learning"
author = ["Giulia Luise", "Chin-Wei Huang", "Thijs Vogels", "Derk P. Kooi", "Sebastian Ehlert", "Stephanie Lanius", "Klaas J. H. Giesbertz", "Amir Karton", "Deniz Gunceler", "Megan Stanley", "Wessel P. Bruinsma", "Lin Huang", "Xinran Wei", "José Garrido Torres", "Abylay Katbashev", "Rodrigo Chavez Zavaleta", "Bálint Máté", "Sékou-Oumar Kaba", "Roberto Sordillo", "Yingrong Chen", "David B. Williams-Young", "Christopher M. Bishop", "Jan Hermann", "Rianne van den Berg", "Paola Gori-Giorgi"]
author = ["Giulia Luise", "Chin-Wei Huang", "Thijs Vogels", "Derk P. Kooi", "Sebastian Ehlert", "Stephanie Lanius", "Klaas J. H. Giesbertz", "Amir Karton", "Deniz Gunceler", "Stefano Battaglia", "Gregor N. C. Simm", "P. Bernát Szabó", "Megan Stanley", "Wessel P. Bruinsma", "Lin Huang", "Xinran Wei", "José Garrido Torres", "Abylay Katbashev", "Rodrigo Chavez Zavaleta", "Bálint Máté", "Sékou-Oumar Kaba", "Roberto Sordillo", "Yingrong Chen", "David B. Williams-Young", "Christopher M. Bishop", "Jan Hermann", "Rianne van den Berg", "Paola Gori-Giorgi"]
journal = "arXiv"
volume = "2506.14665"
pages = "2506.14665"
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3 changes: 3 additions & 0 deletions src/dftd3/citation.f90
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Expand Up @@ -684,6 +684,9 @@ pure function get_citation(doi) result(citation)
& author_name("Klaas J. H. Giesbertz"), &
& author_name("Amir Karton"), &
& author_name("Deniz Gunceler"), &
& author_name("Stefano Battaglia"), &
& author_name("Gregor N. C. Simm"), &
& author_name("P. Bern{\'a}t Szab{\'o}"), &
& author_name("Megan Stanley"), &
& author_name("Wessel P. Bruinsma"), &
& author_name("Lin Huang"), &
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2 changes: 1 addition & 1 deletion src/dftd3/param.f90
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Expand Up @@ -280,7 +280,7 @@ function get_method_id(method) result(id)
case("rscan"); id = p_rscan_df
case("scan"); id = p_scan_df
case("scsdrpa75"); id = p_scs_drpa75_df
case("skala1.0"); id = p_skala_df
case("skala1.0", "skala1.1"); id = p_skala_df
case("slaterdiracexchange"); id = p_slaterdiracexchange_df
case("sogga11x"); id = p_sogga11x_df
case("ssb"); id = p_ssb_df
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