The ABINIT project, impact, environment and recent developments

Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel; Anardi, Frédéric; Baguet, Lucas; Beuken, Jean-Michel; Bieder, Jordan; Bottin, F.; Bouchet, Johann; Bousquet, Eric; Brouwer, Nils; Bruneval, Fabien; Brunin, Guillaume; Cavignac, Théo; Charraud, Jean-Baptiste; Chen, Wei; Côté, Michel; Cottenier, Stefaan; Denier, Jules; Geneste, Grégory; Ghosez, Philippe; Giantomassi, Matteo; Gillet, Yannick; Gingras, Olivier; Hamann, Donald; Hautier, Geoffroy; Xu, He; Helbig, Nicole; Holzwarth, Natalie; Jia, Y.; Jollet, François; Lafargue-Dit-Hauret, William; Lejaeghere, Kurt; Marques, Miguel A.J.; Martin, Alexandre; Martins, Cyril; Miranda, Henrique P.C.; Naccarato, Francesco; Persson, Kristin; Petretto, Guido; Planes, Valentin; Pouillon, Yann; Prokhorenko, Sergei; Ricci, Fabio; Rignanese, Gian-Marco; Romero, Aldo; Schmitt, Michaël; Torrent, Marc; van Setten, Michiel J.; Van Troeye, Benoit; Verstraete, Matthieu; Zérah, Gilles; Zwanziger, Josef W.

doi:10.1016/j.cpc.2019.107042

Request a copy

Article (Scientific journals)

The ABINIT project, impact, environment and recent developments

Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel et al.

2020 • In Computer Physics Communications, 248, p. 107042

Peer Reviewed verified by ORBi

Permalink
https://hdl.handle.net/2268/252279

DOI
10.1016/j.cpc.2019.107042

Files (1)Send to Details Statistics Bibliography Similar publications

Files

Full Text

CPC248-107042.pdf

Publisher postprint (1.88 MB)

Request a copy

All documents in ORBi are protected by a user license.

Send to

RIS BibTex APA Chicago Permalink X Linkedin

Details

Keywords :

ABINIT; environment; recent development

Disciplines :

Physics

Author, co-author :

Gonze, Xavier

Amadon, Bernard

Antonius, Gabriel

Anardi, Frédéric

Baguet, Lucas

Beuken, Jean-Michel

Bieder, Jordan ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Bottin, F.

Bouchet, Johann

Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

More authors (43 more)

Language :

English

Title :

The ABINIT project, impact, environment and recent developments

Publication date :

2020

Journal title :

Computer Physics Communications

ISSN :

0010-4655

eISSN :

1879-2944

Publisher :

Elsevier, Netherlands

Volume :

248

Pages :

107042

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Funders :

CÉCI - Consortium des Équipements de Calcul Intensif [BE]
Tier-1

Available on ORBi :

since 09 November 2020

Statistics

Number of views

106 (31 by ULiège)

Number of downloads

24 (14 by ULiège)

More statistics

Scopus citations^®

360

Scopus citations^®
without self-citations

269

OpenCitations

210

Bibliography

Curtarolo, S., Hart, G.L.W., Nardelli, M.B., Mingo, N., Sanvito, S., Levy, O., Nature Mater., 12, 2013, 191.
In computational materials science, such a list of codes includes VASP, Quantum Espresso, Wien2K, CASTEP, SIESTA, GPAW, CP2K, CPMD, AIMS, Exciting, and others. See https://www.nomad-coe.eu/externals/codes for links to these codes. These codes can contribute to open-access databases such as NOMAD https://metainfo.nomad-coe.eu/nomadmetainfo_public/archive.html, the Materials Cloud https://www.materialscloud.org/, the Materials Project https://www.materialsproject.org/, AFLOW http://aflowlib.org/, and OQMD http://oqmd.org/ among others.
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zérah, G., Zwanziger, J.W., Comput. Phys. Comm. 180 (2009), 2582–2615.
Hohenberg, P., Kohn, W., Phys. Rev. 136 (1964), B864–B871.
Kohn, W., Sham, L.J., Phys. Rev. 140 (1965), A1133–A1138.
Martin, R.M., Electronic Structure: Basic Theory and Practical Methods, 2004, Cambridge University Press.
Baroni, S., Giannozzi, P., Testa, A., Phys. Rev. Lett. 58 (1987), 1861–1864.
Gonze, X., Vigneron, J.-P., Phys. Rev. B 39 (1989), 13120–13128.
Gonze, X., Ghosez, P., Godby, R.W., Phys. Rev. Lett. 74 (1995), 4035–4038.
Gonze, X., Phys. Rev. B 55 (1997), 10337–10354.
Baroni, S., de Gironcoli, S., Dal Corso, A., Giannozzi, P., Rev. Modern Phys. 73 (2001), 515–562.
Gonze, X., Rignanese, G.-M., Caracas, R., Z. Kristallogr. 220 (2005), 458–472.
Mahan, G.D., Many-particle physics. Third edition., 2000, Springer US 978-1-4419-3339-3.
Martin, R.M., Reining, L., Ceperley, D.M., Interacting Electrons. Theory and Computational Approaches, 2016, Cambrige University Press.
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zérah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J.-Y., Allan, D.C., Comput. Mater. Sci. 25 (2002), 478–492.
Gonze, X., Rignanese, G.-M., Verstraete, M., Beuken, J.-M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, P., Veithen, M., Raty, J.-Y., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Allan, D.C., Hamann, D., Z. Kristallogr. Cryst. Mater. 220 (2005), 558–562.
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, M., Gillet, Y., Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, J., Le Roux, S., Levitt, A., Lherbier, A., Liu, F., Lukaević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, S., Pouillon, Y., Rangel, T., Rignanese, G.-M., Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., Van Setten, M., Van Troeye, B., Verstraete, M.J., Waroquiers, D., Wiktor, J., Xu, B., Zhou, A., Zwanziger, J.W., Comput. Phys. Comm. 205 (2016), 106–131.
T. Reuters, Available in the internet at: http://apps.isiknowledge.com.
E. Peirson, et al. https://diging.github.io/tethne/, 2015.
Shannon, P., Markiel, A., Ozier, O., Baliga, N.S., Wang, J.T., Ramage, D., Amin, N., Schwikowski, B., Ideker, T., Genome Res. 13 (2003), 2498–2504.
Jain, A., Ong, S.P., Hautier, G., Chen, W., Richards, W.D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., Persson, K.A., APL Mater., 1, 2013, 011002.
de Jong, M., Chen, W., Angsten, T., Jain, A., Notestine, R., Gamst, A., Sluiter, M., Krishna Ande, C., van der Zwaag, S., Plata, J.J., Toher, C., Curtarolo, S., Ceder, G., Persson, K.A., Asta, M., Sci. Data, 2, 2015, 150009.
Mathew, K., Zheng, C., Winston, D., Chen, C., Dozier, A., Rehr, J.J., Ong, S.P., Persson, K.A., Sci. Data, 2018, 180151.
de Jong, M., Chen, W., Geerlings, H., Asta, M., Persson, K.A., Sci. Data, 2, 2015, 150053.
Petousis, I., Chen, W., Hautier, G., Graf, T., Schladt, T.D., Persson, K.A., Prinz, F.B., Phys. Rev. B, 93, 2016, 115151.
Ricci, F., Chen, W., Aydemir, U., Snyder, G.J., Rignanese, G.-M., Jain, A., Hautier, G., Sci. Data, 4, 2017, 170085.
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K.A., Ong, S.P., Sci. Data, 3, 2016 160080 EP –.
Petretto, G., Dwaraknath, S., Miranda, H.P.C., Winston, D., Giantomassi, M., van Setten, M.J., Gonze, X., Persson, K.A., Hautier, G., Rignanese, G.-M., Sci. Data, 5, 2018, 180065.
Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V.L., Persson, K.A., Ceder, G., Comput. Mater. Sci. 68 (2013), 314–319.
Jain, A., Ong, S.P., Chen, W., Medasani, B., Qu, X., Kocher, M., Brafman, M., Petretto, G., Rignanese, G.-M., Hautier, G., Gunter, D., Persson, K.A., Concurr. Comput.: Pract. Exper. 27 (2015), 5037–5059.
Mathew, K., Montoya, J.H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., heng Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S.P., Persson, K., Jain, A., Comput. Mater. Sci. 139 (2017), 140–152.
Wikipedia, https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software.
K. Lejaeghere, S. Cottenier, https://molmod.ugent.be/deltacodesdft. (Accessed 29 May 2019).
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iuşan, D., Jochym, D.B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.-M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.-X., Cottenier, S., Science, 351, 2016, aad3000.
Lejaeghere, K., Van Speybroeck, V., Van Oost, G., Cottenier, S., Crit. Rev. Solid State Mater. Sci. 39 (2013), 1–24.
Lejaeghere, K., Wang, Y., McDowell, D., (eds.) Uncertainty Quantification in Multiscale Materials Modeling, 2020, Elsevier in press.
Jollet, F., Torrent, M., Holzwarth, N., Comput. Phys. Comm. 185 (2014), 1246–1254.
GPAW, https://wiki.fysik.dtu.dk/gpaw/setups/setups.html. (Accessed 7 June 2019).
Garrity, K.F., Bennett, J.W., Rabe, K.M., Vanderbilt, D., Comput. Mater. Sci. 81 (2014), 446–452.
Hamann, D.R., Phys. Rev. B, 88, 2013, 085117.
van Setten, M.J., Giantomassi, M., Bousquet, E., Verstraete, M.J., Hamann, D.R., Gonze, X., Rignanese, G.-M., Comput. Phys. Comm. 226 (2018), 39–54.
Hartwigsen, C., Goedecker, S., Hutter, J., Phys. Rev. B 58 (1998), 3641–3662.
Krack, M., Theor. Chem Acc. 114 (2005), 145–152.
Fuchs, M., Scheffler, M., Comput. Phys. Comm. 119 (1999), 67–98.
Marques, M.A.L., Oliveira, M.J.T., Burnus, T., Comput. Phys. Comm. 183 (2012), 2272–2281.
Lehtola, S., Steigemann, C., Oliveira, M.J.T., Marques, M.A.L., SoftwareX 7 (2018), 1–5.
Perdew, J.P., Jacob's Ladder of Density Functional Approximations for the Exchange-Correlation Energy AIP Conference Proceedings, vol. 577, 2001, AIP, Antwerp, Belgium, 1–20.
He, L., Liu, F., Hautier, G., Oliveira, M.J.T., Marques, M.A.L., Vila, F.D., Rehr, J.J., Rignanese, G.-M., Zhou, A., Phys. Rev. B, 89, 2014, 064305.
García, A., Verstraete, M.J., Pouillon, Y., Junquera, J., Comput. Phys. Comm. 227 (2018), 51–71.
Holzwarth, N.A.W., Tackett, A.R., Matthews, G.E., Comput. Phys. Comm. 135 (2001), 329–347.
Mostofi, A.A., Yates, J.R., Lee, Y.-S., Souza, I., Vanderbilt, D., Marzari, N., Comput. Phys. Comm., 178, 2008, 685.
Marek, A., Blum, V., Johanni, R., Havu, V., Lang, B., Auckenthaler, T., Heinecke, A., Bungartz, H.-J., Lederer, H., J. Phys.: Condens. Matter, 26, 2014, 213201.
Parcollet, O., Ferrero, M., Ayral, T., Hafermann, H., Krivenko, I., Messio, L., Seth, P., Comput. Phys. Comm. 196 (2015), 398–415.
https://gitlab.com/ElectronicStructureLibrary/esl-bundle.
https://www.secondprinciples.unican.es.
Rangel, T., Caliste, D., Genovese, L., Torrent, M., Comput. Phys. Comm. 208 (2016), 1–8.
Xiong, X.-G., Yanai, T., J. Chem. Theory Comput. 13 (2017), 3236–3249.
Rehr, J., Kas, J., Vila, F., Prange, M., Jorissen, K., Phys. Chem. Chem. Phys. 12 (2010), 5503–5513.
Gilmore, K., Vinson, J., Shirley, E., Prendergast, D., Pemmarajud, C., Kas, J., Vila, F., Rehr, J., Comput. Phys. Comm., 197, 2015, 109.
Vila, F.D., Rehr, J.J., Rossner, H.H., Krappe, H.J., Phys. Rev. B, 76, 2007, 014301.
Olevano, V., Palummo, M., Onida, G., Sole, R.D., Phys. Rev. B 60 (1999), 14224–14233.
Albrecht, S., Reining, L., Del Sole, R., Onida, G., Phys. Rev. Lett. 80 (1998), 4510–4513.
Sottile, F., Marsili, M., Olevano, V., Reining, L., Phys. Rev. B, 76, 2007, 161103.
Deslippe, J., Samsonidze, G., Strubbe, D.A., Jain, M., Cohen, M.L., Louie, S.G., Comput. Phys. Comm. 183 (2012), 1269–1289.
Sangalli, D., Ferretti, A., Miranda, H., Attaccalite, C., Marri, I., Cannuccia, E., Melo, P., Marsili, M., Paleari, F., Marrazzo, A., Prandini, G., Bonfà, P., Atambo, M.O., Affinito, F., Palummo, M., Molina-Sánchez, A., Hogan, C., Grüning, M., Varsano, D., Marini, A., J. Phys.: Condens. Matter, 31, 2019, 325902.
Nocedal, J., Math. Comp., 35, 1980, 773.
Bitzek, E., Koskinen, P., Gähler, F., Moseler, M., Gumbsch, P., Phys. Rev. Lett., 97, 2006, 170201.
Hairer, E., Lubich, C., Wanner, G., Acta Numer. 12 (2003), 399–450.
Minary, P., Martyna, G.J., Tuckerman, M.E., J. Chem. Phys., 118, 2003, 2510.
Duane, S., Kennedy, A.D., Pendleton, B.J., Roweth, D., Phys. Lett. B, 195, 1987, 216.
Prokhorenko, S., Kalke, K., Nahas, Y., Bellaiche, L., NPJ Comput. Mater., 4, 2018, 80.
Sprik, G.C.M., J. Chem. Phys., 109, 1998, 7737.
Komeiji, Y., Chem-bio Inf. J. 7 (2007), 12–23.
Jia, Y., Poncé, S., Miglio, A., Mikami, M., Gonze, X., Phys. Rev. B, 100, 2019, 155109.
von Barth, U., Phys. Rev. A, 20, 1979, 1693.
Ferreira, L.G., Marques, M., Teles, L.K., Phys. Rev. B, 78, 2008, 125116.
Landmann, M., Rauls, E., Schmidt, W.G., Röppischer, M., Cobet, C., Esser, N., Schupp, T., As, D.J., Feneberg, M., Goldhahn, R., Phys. Rev. B, 87, 2013, 195210.
Shankland, D.G., Int. J. Quantum Chem. 5 (1971), 497–500.
Euwema, R.N., Stukel, D.J., Collins, T.C., Dewitt, J.S., Shankland, D.G., Phys. Rev. 178 (1969), 1419–1423.
Koelling, D., Wood, J., J. Comput. Phys. 67 (1986), 253–262.
Madsen, G.K.H., Singh, D.J., Comput. Phys. Comm. 175 (2006), 67–71.
Madsen, G.K.H., Carrete, J., Verstraete, M.J., Comput. Phys. Comm. 231 (2018), 140–145.
Uehara, K., Tse, J.S., Phys. Rev. B 61 (2000), 1639–1642.
Ha, V.-A., Yu, G., Ricci, F., Dahliah, D., van Setten, M.J., Giantomassi, M., Rignanese, G.-M., Hautier, G., Phys. Rev. Mater., 3, 2019, 034601.
Essin, A.M., Turner, A.M., Moore, J.E., Vanderbilt, D., Phys. Rev. B, 81, 2010, 205104.
Gonze, X., Zwanziger, J.W., Phys. Rev. B, 84, 2011, 064445.
Thonhauser, T., Ceresoli, D., Mostofi, A.A., Marzari, N., Resta, R., Vanderbilt, D., J. Chem. Phys., 131, 2009, 101101.
Lin, L., J. Chem. Theory Comput., 12, 2016, 2242.
Pulay, P., Chem. Phys. Lett., 73, 1980, 393.
Pulay, P., J. Comput. Chem., 3, 1982, 556.
Paier, J., Marsman, M., Hummer, K., Kresse, G., Gerber, I.C., Ángyán, J.G., J. Chem. Phys., 124, 2006, 154709.
Verstraete, M.J., Torrent, M., Jollet, F., Zérah, G., Gonze, X., Phys. Rev. B, 78, 2008, 045119.
Ricci, F., Prokhorenko, S., Torrent, M., Verstraete, M.J., Bousquet, E., Phys. Rev. B, 99, 2019, 184404.
Eich, F.G., Gross, E.K.U., Phys. Rev. Lett., 111, 2013, 156401.
Eich, F.G., Pittalis, S., Vignale, G., Phys. Rev. B, 88, 2013, 245102.
Bulik, I.W., Scalmani, G., Frisch, M.J., Scuseria, G.E., Phys. Rev. B, 87, 2013, 035117.
Savrasov, S.Y., Phys. Rev. Lett. 81 (1998), 2570–2573.
Cao, K., Lambert, H., Radaelli, P.G., Giustino, F., Phys. Rev. B, 97, 2018, 024420.
Grimme, S., J. Comput. Chem. 27 (2006), 1787–1799.
Grimme, S., Antony, J., Ehrlich, S., Krieg, H., J. Chem. Phys., 132, 2010, 154104.
Grimme, S., Ehrlich, S., Goerigk, L., J. Comput. Chem. 32 (2011), 1456–1465.
Van Troeye, B., Torrent, M., Gonze, X., Phys. Rev. B, 93, 2016, 144304.
Van Troeye, B., van Setten, M.J., Giantomassi, M., Torrent, M., Rignanese, G.-M., Gonze, X., Phys. Rev. B, 95, 2017, 024112.
Pike, N.A., Dewandre, A., Van Troeye, B., Gonze, X., Verstraete, M.J., Phys. Rev. Mater., 2, 2018, 063608.
Brüesch, P., Phonons: Theory and Experiments II, 1986, Springer.
Cardona, M., Güntherodt, G., Light Scattering in Solids II, 1982, Springer.
Veithen, M., Gonze, X., Ghosez, P., Phys. Rev. B, 71, 2005, 125107.
Miwa, K., Phys. Rev. B, 84, 2011, 094304.
Lafuente, B., Downs, R., Yang, H., Stone, N., Highlights in Mineralogical Crystallography, 2016, Walter de Gruyter GmbH 9783110417043, 1–29 http://rruff.info/. (sample id. : R040031).
Eiguren, A., Ambrosch-Draxl, C., Phys. Rev. B, 78, 2008, 045124.
Verdi, C., Giustino, F., Phys. Rev. Lett., 115, 2015, 176401.
Giustino, F., Rev. Modern Phys., 89, 2017, 015003.
Laflamme Janssen, J., Gillet, Y., Poncé, S., Martin, A., Torrent, M., Gonze, X., Phys. Rev. B, 93, 2016, 205147.
Poncé, S., Margine, E., Giustino, F., Phys. Rev. B, 2018 121201(R).
Mazevet, S., Torrent, M., Recoules, V., Jollet, F., High Energy Density Phys. 6 (2010), 84–88.
Banhart, J., Phil. Mag. B 77 (1998), 85–103.
Marsman, M., Kresse, G., J. Chem. Phys., 125, 2006, 104101.
Sun, J., Marsman, M., Csonka, G.I., Ruzsinszky, A., Hao, P., Kim, Y.-S., Kresse, G., Perdew, J.P., Phys. Rev. B, 84, 2011.
Torrent, M., Jollet, F., Bottin, F., Zérah, G., Gonze, X., Comput. Mater. Sci. 42 (2008), 337–351.
The status of the implementation of GW in ABINIT has been described in Refs.[3,16,17]. In line with the target of the present paper mentioned in the introduction, namely, to describe the improvements that have occurred in the 2016–2019 period, we do not dedicate a separate section to GW. The improvements are mentioned in Sections3.1.5 and 3.5.
Sharma, S., Dewhurst, J.K., Sanna, A., Gross, E.K.U., Phys. Rev. Lett., 107, 2011, 186401.
Chen, W., Pasquarello, A., Phys. Rev. B, 92, 2015, 041115.
Chen, W., Ambrosio, F., Miceli, G., Pasquarello, A., Phys. Rev. Lett., 117, 2016, 186401.
Rigamonti, S., Botti, S., Veniard, V., Draxl, C., Reining, L., Sottile, F., Phys. Rev. Lett., 114, 2015, 146402.
Berger, J.A., Phys. Rev. Lett., 115, 2015, 137402.
T. Rangel, M.D. Ben, D. Varsano, G. Antonius, F. Bruneval, F.H. da Jornada, M.J. van Setten, O.K. Orhan, D.D. O'Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S.G. Louie, J.B. Neaton, 2019, arXiv:1903.06865.
Marini, A., Hogan, C., Grüning, M., Varsano, D., Comput. Phys. Comm. 180 (2009), 1392–1403.
Carrier, P., Rohra, S., Görling, A., Phys. Rev. B, 75, 2007, 205126.
Gygi, F., Baldereschi, A., Phys. Rev. B 34 (1986), 4405–4408.
Spencer, J., Alavi, A., Phys. Rev. B, 77, 2008, 193110.
Gillet, Y., Giantomassi, M., Gonze, X., Comput. Phys. Comm. 203 (2016), 83–93.
Y. Gillet, (Ph.D. thesis), Université catholique de Louvain, Louvain-la-neuve, Belgium, 2017.
Marini, A., Phys. Rev. Lett., 101, 2008, 106405.
Georges, A., Kotliar, G., Krauth, W., Rozenberg, M.J., Rev. Modern Phys. 68 (1996), 13–125.
Werner, P., Comanac, A., de Medici, L., Troyer, M., Millis, A.J., Phys. Rev. Lett., 97, 2006, 076405.
Werner, P., Millis, A.J., Phys. Rev. B, 74, 2006, 155107.
Gull, E., Millis, A.J., Lichtenstein, A.I., Rubtsov, A.N., Troyer, M., Werner, P., Rev. Modern Phys. 83 (2011), 349–404.
Kotliar, G., Savrasov, S.Y., Haule, K., Oudovenko, V.S., Parcollet, O., Marianetti, C.A., Rev. Modern Phys. 78 (2006), 865–951.
Park, H., Millis, A.J., Marianetti, C.A., Phys. Rev. B, 92, 2015, 035146.
Chen, H., Millis, A.J., Phys. Rev. B, 93, 2016, 045133.
Amadon, B., Dorado, B., J. Phys.: Condens. Matter, 30, 2018, 405603.
Bieder, J., Amadon, B., Phys. Rev. B, 89, 2014, 195132.
Amadon, B., Gerossier, A., Phys. Rev. B, 91, 2015, 161103.
Amadon, B., Phys. Rev. B, 94, 2016, 115148.
Seth, P., Krivenko, I., Ferrero, M., Parcollet, O., Comput. Phys. Comm. 200 (2016), 274–284.
Boehnke, L., Hafermann, H., Ferrero, M., Lechermann, F., Parcollet, O., Phys. Rev. B, 84, 2011, 075145.
Bottin, F., Leroux, S., Knyazev, A., Zérah, G., Comput. Mater. Sci. 42 (2008), 329–336.
Behler, J., Parrinello, M., Phys. Rev. Lett., 98, 2007, 146401.
Bartók, A.P., Payne, M.C., Kondor, R., Csányi, G., Phys. Rev. Lett., 104, 2010, 136403.
Wojdeł, J.C., Hermet, P., Ljungberg, M.P., Ghosez, P., Íñiguez, J., J. Phys.: Condens. Matter, 25, 2013, 305401.
García-Fernández, P., Wojdeł, J.C., Íñiguez, J., Junquera, J., Phys. Rev. B, 93, 2016, 195137.
Rohskopf, A., Seyf, H.R., Gordiz, K., Tadano, T., Henry, A., NPJ Comput. Mater., 3, 2017, 27.
Dragoni, D., Daff, T.D., Csányi, G., Marzari, N., Phys. Rev. Mater., 2, 2018, 013808.
Grisafi, A., Wilkins, D.M., Csányi, G., Ceriotti, M., Phys. Rev. Lett., 120, 2018, 036002.
Maresca, F., Dragoni, D., Csányi, G., Marzari, N., Curtin, W.A., NPJ Comput. Mater., 4, 2018, 69.
Gonze, X., Lee, C., Phys. Rev. B 55 (1997), 10355–10368.
Ghosez, P., Michenaud, J.-P., Gonze, X., Phys. Rev. B 58 (1998), 6224–6240.
Escorihuela-Sayalero, C., Wojdeł, J.C., Iniguez, J., Phys. Rev. B, 95, 2017, 094115.
Zhong, W., Vanderbilt, D., Rabe, K.M., Phys. Rev. B 52 (1995), 6301–6312.
Rabe, K.M., Waghmare, U.V., Phys. Rev. B 52 (1995), 13236–13246.
https://github.com/abinit/abiout.
https://github.com/abinit/qAgate.
Dzialoshinskii, I.E., Sov. Phys., 5, 1957, 1259.
Moriya, T., Phys. Rev., 120, 1960, 91.
Skubic, B., Hellsvik, J., Nordström, L., Eriksson, O., J. Phys.: Condens. Matter, 20, 2008, 315203.
Evans, R.F.L., Fan, W.J., Chureemart, P., Ostler, T.A., Ellis, M.O.A., Chantrell, R.W., J. Phys.: Condens. Matter, 26, 2014, 103202.
Donahue, M.J., Porter, D.G., 1999, National Institute of Standards and Technology, Gaithersburg, MD.
Liechtenstein, A.I., Katsnelson, M.I., Antropov, V.P., Gubanov, V.A., J. Magn. Magn. Mater. 67 (1987), 65–74.
Marzari, N., Vanderbilt, D., Phys. Rev. B 56 (1997), 12847–12865.
Gilbert, T.L., IEEE Trans. Magn. 40 (2004), 3443–3449.
Rignanese, G.-M., Michenaud, J.-P., Gonze, X., Phys. Rev. B 53 (1996), 4488–4497.
Esfarjani, K., Stokes, H.T., Phys. Rev. B, 77, 2008, 144112.
Hellman, O., Abrikosov, I.A., Simak, S.I., Phys. Rev. B, 84, 2011 180301(R).
Hellman, O., Steneteg, P., Abrikosov, I.A., Simak, S.I., Phys. Rev. B, 87, 2013, 104111.
Hellman, O., Abrikosov, I.A., Phys. Rev. B, 88, 2013, 144301.
Bouchet, J., Bottin, F., Phys. Rev. B, 92, 2015, 174108.
Dewaele, A., Stutzmann, V., Bouchet, J., Bottin, F., Occelli, F., Mezouar, M., Phys. Rev. B, 91, 2015, 134108.
Bouchet, J., Bottin, F., Phys. Rev. B, 95, 2017, 054113.
Dorado, B., Bottin, F., Bouchet, J., Phys. Rev. B, 95, 2017, 104303.
Bouchet, J., Bottin, F., Recoules, V., Remus, F., Morard, G., Bolis, R.M., Benuzzi-Mounaix, A., Phys. Rev. B, 99, 2019, 094113.
Lee, C., Gonze, X., Phys. Rev. B 51 (1995), 8610–8613.
Leibfried, G., Ludwig, W., Seitz, F., Turnbull, D., (eds.) Solid State Physics Vol 12 : Theory of anharmonic Effects in Crystals, 1961, Academic Press, New York, 275–444.
Wallace, D.C., Statistical physics of crystals and liquids, 2003, World Scientific Publishing Company, Singapore.
Schnell, I., Jones, M.D., Rudin, S.P., Albers, R.C., Phys. Rev. B, 74, 2006, 054104.
Mozafari, E., Shulumba, N., Steneteg, P., Alling, B., Abrikosov, I.A., Phys. Rev. B, 94, 2016, 054111.
Shiomi, J., Esfarjani, K., Chen, G., Phys. Rev. B, 84, 2011, 104302.
Lee, C.H., Gan, C.K., Phys. Rev. B, 96, 2017, 035105.
F. Bottin, J. Bouchet, J. Bieder, (2019) unpublished.
Giustino, F., Cohen, M.L., Louie, S.G., Phys. Rev. B, 76, 2007, 165108.
Poncé, S., Antonius, G., Gillet, Y., Boulanger, P., Laflamme Janssen, J., Marini, A., Côté, M., Gonze, X., Phys. Rev. B, 90, 2014, 214304.
Antonius, G., Poncé, S., Lantagne-Hurtubise, E., Auclair, G., Gonze, X., Côté, M., Phys. Rev. B, 92, 2015, 085137.
Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., Gonze, X., J. Chem. Phys., 143, 2015, 102813.
Nery, J.P., Allen, P.B., Antonius, G., Reining, L., Miglio, A., Gonze, X., Phys. Rev. B, 97, 2018, 115145.
Gonze, X., Boulanger, P., Côté, M., Ann. Phys. 523 (2010), 168–178.
Peng, W., Petretto, G., Rignanese, G.-M., Hautier, G., Zevalkink, A., Joule 2 (2018), 1879–1893.
M. Geimer, K. Hoste, R. McLay, in: 2014 First International Workshop on HPC User Support Tools, 2014, pp. 41–51.
Gamblin, T., LeGendre, M., Collette, M.R., Lee, G.L., Moody, A., de Supinski, B.R., Futral, S., SC15: International Conference for High-Performance Computing, Networking, Storage and Analysis, 2015, IEEE Computer Society, 1–12.
Fisicaro, G., Genovese, L., Andreussi, O., Marzari, N., Goedecker, S., J. Chem. Phys., 144, 2016, 014103.
van Setten, M.J., Giantomassi, M., Gonze, X., Rignanese, G.-M., Hautier, G., Phys. Rev. B, 96, 2017, 155207.
Gillet, Y., Giantomassi, M., Gonze, X., Phys. Rev. B, 88, 2013, 094305.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., Gonze, X., Sci. Rep., 7, 2017, 7344.
Caliste, D., Pouillon, Y., Verstraete, M.J., Olevano, V., Gonze, X., Comput. Phys. Comm. 179 (2008), 748–758.
Petretto, G., Gonze, X., Hautier, G., Rignanese, G.-M., Comput. Mater. Sci. 144 (2018), 331–337.
H. P. C. Miranda, L. Wirtz, (2019) unpublished.
Kurtz, S.K., Perry, T.T., J. Appl. Phys. 39 (1968), 3798–3813.
Rondinelli, J.M., Kioupakis, E., Annu. Rev. Mater. Res. 45 (2015), 491–518.
F. Naccarato, et al. (2019) unpublished.
Stengel, M., Nature Commun., 4, 2013, 2693.
Schiaffino, A., Dreyer, C.E., Vanderbilt, D., Stengel, M., Phys. Rev. B, 99, 2019, 085107.
Dreyer, C.E., Stengel, M., Vanderbilt, D., Phys. Rev. B, 98, 2018, 075153.
Royo, M., Stengel, M., Phys. Rev. X, 9, 2019, 021050.