exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
Gulans, Andris, Kontur, Stefan, Meisenbichler, Christian, Nabok, Dmitrii, Pavone, Pasquale, Rigamonti, Santiago, Sagmeister, Stephan, Werner, Ute, Draxl, Claudia
Published in Journal of physics. Condensed matter (10.09.2014)
Published in Journal of physics. Condensed matter (10.09.2014)
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Journal Article
Numerical quality control for DFT-based materials databases
Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M., Gulans, Andris, Hofmann, Oliver T., Jacobsen, Karsten W., Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias
Published in npj computational materials (19.04.2022)
Published in npj computational materials (19.04.2022)
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Journal Article
Graphene-modulated photo-absorption in adsorbed azobenzene monolayers
Fu, Qiang, Cocchi, Caterina, Nabok, Dmitrii, Gulans, Andris, Draxl, Claudia
Published in Physical chemistry chemical physics : PCCP (22.02.2017)
Published in Physical chemistry chemical physics : PCCP (22.02.2017)
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Journal Article
The LDA-1/2 Method Applied to Atoms and Molecules
Rodrigues Pela, Ronaldo, Gulans, Andris, Draxl, Claudia
Published in Journal of chemical theory and computation (11.09.2018)
Published in Journal of chemical theory and computation (11.09.2018)
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Journal Article
Reproducibility in density functional theory calculations of solids
Lejaeghere, Kurt, Bihlmayer, Gustav, Björkman, Torbjörn, Blaha, Peter, Blügel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dułak, Marcin, Eriksson, Olle, Flores-Livas, José A., Garrity, Kevin F., Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Goedecker, Stefan, Gonze, Xavier, Grånäs, Oscar, Gross, E. K. U., Gulans, Andris, Gygi, François, Hamann, D. R., Hasnip, Phil J., Holzwarth, N. A. W., Iuşan, Diana, Jochym, Dominik B., Jollet, François, Jones, Daniel, Kresse, Georg, Koepernik, Klaus, Küçükbenli, Emine, Kvashnin, Yaroslav O., Locht, Inka L. M., Lubeck, Sven, Marsman, Martijn, Marzari, Nicola, Nitzsche, Ulrike, Nordström, Lars, Ozaki, Taisuke, Paulatto, Lorenzo, Pickard, Chris J., Poelmans, Ward, Probert, Matt I. J., Refson, Keith, Richter, Manuel, Rignanese, Gian-Marco, Saha, Santanu, Scheffler, Matthias, Schlipf, Martin, Schwarz, Karlheinz, Sharma, Sangeeta, Tavazza, Francesca, Thunström, Patrik, Tkatchenko, Alexandre, Torrent, Marc, Vanderbilt, David, van Setten, Michiel J., Van Speybroeck, Veronique, Wills, John M., Yates, Jonathan R., Zhang, Guo-Xu, Cottenier, Stefaan
Published in Science (American Association for the Advancement of Science) (25.03.2016)
Published in Science (American Association for the Advancement of Science) (25.03.2016)
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Journal Article
The LDA-1/2 method implemented in the exciting code
Rodrigues Pela, Ronaldo, Gulans, Andris, Draxl, Claudia
Published in Computer physics communications (01.11.2017)
Published in Computer physics communications (01.11.2017)
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Journal Article
Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Užulis, Jānis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Published in Journal of chemical theory and computation (23.01.2024)
Published in Journal of chemical theory and computation (23.01.2024)
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Journal Article
Graphene-modulated photo-absorption in adsorbed azobenzene monolayersElectronic supplementary information (ESI) available: All data is available in the NoMaD Repository (http://nomad-repository.eu/) viahttp://dx.doi.org/10.17172/NOMAD/2016.12.22-1. See DOI: 10.1039/c6cp06939h
Fu, Qiang, Cocchi, Caterina, Nabok, Dmitrii, Gulans, Andris, Draxl, Claudia
Year of Publication 22.02.2017
Year of Publication 22.02.2017
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Journal Article
Electronic and Optical Excitations at the Pyridine/ZnO(101¯0) Hybrid Interface
Turkina, Olga, Nabok, Dmitrii, Gulans, Andris, Cocchi, Caterina, Draxl, Claudia
Published in Advanced theory and simulations (01.02.2019)
Published in Advanced theory and simulations (01.02.2019)
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Journal Article
Roadmap on electronic structure codes in the exascale era
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R, Buccheri, Alexander, Chelikowsky, James R, Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gygi, François, Gulans, Andris, Herbert, John M, Kokott, Sebastian, Kühne, Thomas D, Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E, Plessl, Christian, Ratcliff, Laura E, Richard, Ryan M, Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L, Xu, Qimen, Yu, Victor W-Z, Perez, D
Published in Modelling and simulation in materials science and engineering (01.09.2023)
Published in Modelling and simulation in materials science and engineering (01.09.2023)
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Journal Article
Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations
Azizi, Maryam, Wilhelm, Jan, Golze, Dorothea, Giantomassi, Matteo, Panadés-Barrueta, Ramón L., Delesma, Francisco A., Buccheri, Alexander, Gulans, Andris, Rinke, Patrick, Draxl, Claudia, Gonze, Xavier
Published in Journal of open source software (03.10.2023)
Published in Journal of open source software (03.10.2023)
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Journal Article
Acetylene adsorption on silicon (100)-(4 × 2) revisited
Czekala, Piotr T., Lin, Haiping, Hofer, Werner A., Gulans, Andris
Published in Surface science (01.08.2011)
Published in Surface science (01.08.2011)
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Journal Article
Surfaces: Two-Dimensional Nanostructured Growth of Nanoclusters and Molecules on Insulating Surfaces (Adv. Mater. 24/2012)
Barth, Clemens, Gingras, Marc, Foster, Adam S., Gulans, Andris, Félix, Guy, Hynninen, Teemu, Peresutti, Romain, Henry, Claude R.
Published in Advanced materials (Weinheim) (26.06.2012)
Published in Advanced materials (Weinheim) (26.06.2012)
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Journal Article