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.
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients
2024 Shaidu, Yusuf; Pellegrini, Franco; Küçükbenli, Emine; Lot, Ruggero; de Gironcoli, Stefano
Tailored plasmon polariton landscape in graphene/boron nitride patterned heterostructures
2024 Golenić, Neven; de Gironcoli, Stefano; Despoja, Vito
D1.5 Third release of MAX software: Final report on restructuring, exascale readiness and inter-code libraries
2022 Baroni, Stefano; Carnimeo, Ivan; 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; Daniel Wortmann, And
D2.3 Third release of MAX software: Report on the release of documentation of the performance optimised parts
2022 Wortmann, Daniel; Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Spallanzani, Nicola
Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)
2022 Safari, Mandana; Vesselli, Erik; de Gironcoli, Stefano; Baroni, Stefano
A systematic approach to generating accurate neural network potentials: the case of carbon
2021 Shaidu, Yusuf; Küçükbenli, Emine; Lot, Ruggero; Pellegrini, Franco; Kaxiras, Efthimios; de Gironcoli, Stefano
Collective dipole effects in ionic transport under electric fields
2020 Salles, N.; Martin Samos Colomer, L.; de Gironcoli, S.; Giacomazzi, L.; Valant, M.; Hemeryck, A.; Blaise, P.; Sklenard, B.; Richard, N.
D1.4 Second release of MAX 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
D2.2 Second release of MAX software: Report on performance achieved
2020 Wortmann, Daniel; Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Spallanzani, Nicola
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.
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
| 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. | |
| Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients | 1-gen-2024 | Shaidu, Yusuf; Pellegrini, Franco; Küçükbenli, Emine; Lot, Ruggero; de Gironcoli, Stefano | |
| Tailored plasmon polariton landscape in graphene/boron nitride patterned heterostructures | 1-gen-2024 | Golenić, Neven; de Gironcoli, Stefano; Despoja, Vito | |
| D1.5 Third release of MAX software: Final report on restructuring, exascale readiness and inter-code libraries | 1-gen-2022 | Baroni, Stefano; Carnimeo, Ivan; 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; Daniel Wortmann, And | |
| D2.3 Third release of MAX software: Report on the release of documentation of the performance optimised parts | 1-gen-2022 | Wortmann, Daniel; Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Spallanzani, Nicola | |
| Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111) | 1-gen-2022 | Safari, Mandana; Vesselli, Erik; de Gironcoli, Stefano; Baroni, Stefano | |
| A systematic approach to generating accurate neural network potentials: the case of carbon | 1-gen-2021 | Shaidu, Yusuf; Küçükbenli, Emine; Lot, Ruggero; Pellegrini, Franco; Kaxiras, Efthimios; de Gironcoli, Stefano | |
| Collective dipole effects in ionic transport under electric fields | 1-gen-2020 | Salles, N.; Martin Samos Colomer, L.; de Gironcoli, S.; Giacomazzi, L.; Valant, M.; Hemeryck, A.; Blaise, P.; Sklenard, B.; Richard, N. | |
| D1.4 Second release of MAX 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 | |
| D2.2 Second release of MAX software: Report on performance achieved | 1-gen-2020 | Wortmann, Daniel; Baroni, Stefano; Degomme, Augustin; Delugas, Pietro; DE GIRONCOLI, STEFANO MARIA; Ferretti, Andrea; Garcia, Alberto; Genovese, Luigi; Giannozzi, Paolo; Kozhevnikov, Anton; Spallanzani, Nicola | |
| 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. | |
| 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 |