DE GIRONCOLI, STEFANO MARIA
DE GIRONCOLI, STEFANO MARIA
Istituto Officina dei Materiali - IOM -
Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2
2024 Biasin, P.; Safari, M.; Ghidorsi, E.; Baronio, S.; Scardamaglia, M.; Preobrajenski, A. B.; Vinogradov, N. A.; Sala, A.; Cepek, C.; de Gironcoli, S.; Baroni, S.; Vesselli, E.
Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches
2020 Jay, Antoine; Huet, Christophe; Salles, Nicolas; Gunde, Miha; Martin-Samos, Layla; Richard, Nicolas; Landa, Georges; Goiffon, Vincent; De Gironcoli, Stefano; Hemeryck, Anne; Mousseau, Normand
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
2020 Floris A.; Timrov I.; Himmetoglu B.; Marzari N.; De Gironcoli S.; Cococcioni M.
Quantum ESPRESSO toward the exascale
2020 Giannozzi, P.; Baseggio, O.; Bonfà, P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; De Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S.
Second release of M A X software: Report on first common APIs, data structures and domain-specific libraries
2020 Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Marini, Andrea; Sangalli, Davide; Varsano, Daniele; FERRARI RUFFINO, Fabrizio; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Marri, Ivan; Spallanzani, Nicola; Wortmann, Daniel
The CECAM electronic structure library and the modular software development paradigm
2020 Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe
Defect creation and Diffusion under electric fields from first-principles: The prototypical case of silicon dioxide
2019 Salles, N; Martinsamos, L; De Gironcoli, S; Giacomazzi, L; Valant, M; Hemeryck, A; Blaise, P; Sklenard, B; Richard, N
First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts
2019 Gunde M.; MartinSamos L.; De Gironcoli S.; Fanetti M.; Orlov D.; Valant M.
v-P2O5 micro-clustering in P-doped silica studied by a first-principles Raman investigation
2019 Giacomazzi, L.; Martin Samos Colomer, L.; Alessi, A.; Richard, N.; Boukenter, A.; Ouerdane, Y.; Girard, S.; Valant, M.; De Gironcoli, S.
Beyond the random phase approximation with a local exchange vertex
2018 Hellgren, M; Colonna, N; De Gironcoli, S
A parallel orbital-updating based plane-wave basis method for electronic structure calculations
2017 Pan, Y; Dai, X; de Gironcoli, S; Gong, Xg; Rignanese, Gm; Zhou, A
Advanced capabilities for materials modelling with Quantum ESPRESSO
2017 Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; De Gironcoli, S; Delugas, P; Distasio, Ra; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, Hy; Kokalj, A; Kücükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, Nl; Nguyen, Hv; Oterodelaroza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, Ap; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, Xa; Baroni, S
Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms
2017 Giacomazzi, Luigi; MartinSamos, L.; Boukenter, A.; Ouerdane, Y.; Girard, S.; Alessi, A.; de Gironcoli, S.; Richard, N.
Molecular bonding with the RPAx: From weak dispersion forces to strong correlation
2016 Colonna, N; Hellgren, M; De Gironcoli, S
Molecular bonding with the RPAx: From weak dispersion forces to strong correlation (vol 93, 195108, 2016)
2016 Colonna, Nicola; Hellgren, Maria; de Gironcoli, Stefano
Phonons in nonlocal van derWaals density functional theory
2016 Sabatini, Riccardo; Kucukbenli, Emine; Cong Huy Pham; de Gironcoli, Stefano
Reproducibility in density functional theory calculations of solids
2016 Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli Ivano, E; Clark Stewart, J; DAL CORSO, Andrea; DE GIRONCOLI, STEFANO MARIA; Deutsch, Thierry; Dewhurst John, Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; FloresLivas Jose, A; Garrity Kevin, F; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E K U; Gulans, Andris; Gygi, Francois; Hamann, D R; Hasnip Phil, J; Holzwarth, N A W; Iusan, Diana; Jochym Dominik, B; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin Yaroslav, O; Locht Inka, L M; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard Chris, J; Poelmans, Ward; Probert Matt, I J; Refson, Keith; Richter, Manuel; Rignanese, Gianmarco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten Michiel, J; Van Speybroeck, Veronique; Wills John, M; Yates Jonathan, R; Zhang, Guoxu; Cottenier, Stefaan
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
2015 Miceli, G; De Gironcoli, S; Pasquarello, A
Nano-scale corrugations in graphene: A density functional theory study of structure, electronic properties and hydrogenation
2015 Rossi, A; Piccinin, S; Pellegrini, V; De Gironcoli, S; Tozzini, V
Nature of the Volume Isotope Effect in Ice
2015 Umemoto K.; Sugimura E.; De Gironcoli S.; Nakajima Y.; Hirose K.; Ohishi Y.; Wentzcovitch R.M.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2 | 1-gen-2024 | Biasin, P.; Safari, M.; Ghidorsi, E.; Baronio, S.; Scardamaglia, M.; Preobrajenski, A. B.; Vinogradov, N. A.; Sala, A.; Cepek, C.; de Gironcoli, S.; Baroni, S.; Vesselli, E. | |
| Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches | 1-gen-2020 | Jay, Antoine; Huet, Christophe; Salles, Nicolas; Gunde, Miha; Martin-Samos, Layla; Richard, Nicolas; Landa, Georges; Goiffon, Vincent; De Gironcoli, Stefano; Hemeryck, Anne; Mousseau, Normand | |
| Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials | 1-gen-2020 | Floris A.; Timrov I.; Himmetoglu B.; Marzari N.; De Gironcoli S.; Cococcioni M. | |
| Quantum ESPRESSO toward the exascale | 1-gen-2020 | Giannozzi, P.; Baseggio, O.; Bonfà, P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; De Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; Ferretti, A.; Marzari, N.; Timrov, I.; Urru, A.; Baroni, S. | |
| Second release of M A X software: Report on first common APIs, data structures and domain-specific libraries | 1-gen-2020 | Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Marini, Andrea; Sangalli, Davide; Varsano, Daniele; FERRARI RUFFINO, Fabrizio; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Marri, Ivan; Spallanzani, Nicola; Wortmann, Daniel | |
| The CECAM electronic structure library and the modular software development paradigm | 1-gen-2020 | Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe | |
| Defect creation and Diffusion under electric fields from first-principles: The prototypical case of silicon dioxide | 1-gen-2019 | Salles, N; Martinsamos, L; De Gironcoli, S; Giacomazzi, L; Valant, M; Hemeryck, A; Blaise, P; Sklenard, B; Richard, N | |
| First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts | 1-gen-2019 | Gunde M.; MartinSamos L.; De Gironcoli S.; Fanetti M.; Orlov D.; Valant M. | |
| v-P2O5 micro-clustering in P-doped silica studied by a first-principles Raman investigation | 1-gen-2019 | Giacomazzi, L.; Martin Samos Colomer, L.; Alessi, A.; Richard, N.; Boukenter, A.; Ouerdane, Y.; Girard, S.; Valant, M.; De Gironcoli, S. | |
| Beyond the random phase approximation with a local exchange vertex | 1-gen-2018 | Hellgren, M; Colonna, N; De Gironcoli, S | |
| A parallel orbital-updating based plane-wave basis method for electronic structure calculations | 1-gen-2017 | Pan, Y; Dai, X; de Gironcoli, S; Gong, Xg; Rignanese, Gm; Zhou, A | |
| Advanced capabilities for materials modelling with Quantum ESPRESSO | 1-gen-2017 | Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; De Gironcoli, S; Delugas, P; Distasio, Ra; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, Hy; Kokalj, A; Kücükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, Nl; Nguyen, Hv; Oterodelaroza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, Ap; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, Xa; Baroni, S | |
| Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms | 1-gen-2017 | Giacomazzi, Luigi; MartinSamos, L.; Boukenter, A.; Ouerdane, Y.; Girard, S.; Alessi, A.; de Gironcoli, S.; Richard, N. | |
| Molecular bonding with the RPAx: From weak dispersion forces to strong correlation | 1-gen-2016 | Colonna, N; Hellgren, M; De Gironcoli, S | |
| Molecular bonding with the RPAx: From weak dispersion forces to strong correlation (vol 93, 195108, 2016) | 1-gen-2016 | Colonna, Nicola; Hellgren, Maria; de Gironcoli, Stefano | |
| Phonons in nonlocal van derWaals density functional theory | 1-gen-2016 | Sabatini, Riccardo; Kucukbenli, Emine; Cong Huy Pham; de Gironcoli, Stefano | |
| Reproducibility in density functional theory calculations of solids | 1-gen-2016 | Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli Ivano, E; Clark Stewart, J; DAL CORSO, Andrea; DE GIRONCOLI, STEFANO MARIA; Deutsch, Thierry; Dewhurst John, Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; FloresLivas Jose, A; Garrity Kevin, F; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E K U; Gulans, Andris; Gygi, Francois; Hamann, D R; Hasnip Phil, J; Holzwarth, N A W; Iusan, Diana; Jochym Dominik, B; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin Yaroslav, O; Locht Inka, L M; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard Chris, J; Poelmans, Ward; Probert Matt, I J; Refson, Keith; Richter, Manuel; Rignanese, Gianmarco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten Michiel, J; Van Speybroeck, Veronique; Wills John, M; Yates Jonathan, R; Zhang, Guoxu; Cottenier, Stefaan | |
| Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions | 1-gen-2015 | Miceli, G; De Gironcoli, S; Pasquarello, A | |
| Nano-scale corrugations in graphene: A density functional theory study of structure, electronic properties and hydrogenation | 1-gen-2015 | Rossi, A; Piccinin, S; Pellegrini, V; De Gironcoli, S; Tozzini, V | |
| Nature of the Volume Isotope Effect in Ice | 1-gen-2015 | Umemoto K.; Sugimura E.; De Gironcoli S.; Nakajima Y.; Hirose K.; Ohishi Y.; Wentzcovitch R.M. |