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Material Type: Artigo
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsGiannozzi, Paolo ; Baroni, Stefano ; Bonini, Nicola ; Calandra, Matteo ; Car, Roberto ; Cavazzoni, Carlo ; Ceresoli, Davide ; Chiarotti, Guido L ; Cococcioni, Matteo ; Dabo, Ismaila ; Dal Corso, Andrea ; de Gironcoli, Stefano ; Fabris, Stefano ; Fratesi, Guido ; Gebauer, Ralph ; Gerstmann, Uwe ; Gougoussis, Christos ; Kokalj, Anton ; Lazzeri, Michele ; Martin-Samos, Layla ; Marzari, Nicola ; Mauri, Francesco ; Mazzarello, Riccardo ; Paolini, Stefano ; Pasquarello, Alfredo ; Paulatto, Lorenzo ; Sbraccia, Carlo ; Scandolo, Sandro ; Sclauzero, Gabriele ; Seitsonen, Ari P ; Smogunov, Alexander ; Umari, Paolo ; Wentzcovitch, Renata MJournal of physics. Condensed matter, 2009-09, Vol.21 (39), p.395502-395502 (19) [Periódico revisado por pares]Bristol: IOP PublishingTexto completo disponível |
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Material Type: Artigo
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The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effectsMonacelli, Lorenzo ; Bianco, Raffaello ; Cherubini, Marco ; Calandra, Matteo ; Errea, Ion ; Mauri, FrancescoJournal of physics. Condensed matter, 2021-09, Vol.33 (36), p.363001 [Periódico revisado por pares]IOP PublishingTexto completo disponível |
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Material Type: Artigo
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Anharmonic enhancement of superconductivity in metallic molecular Cmca − 4 hydrogen at high pressure: a first-principles studyBorinaga, Miguel ; Riego, P ; Leonardo, A ; Calandra, Matteo ; Mauri, Francesco ; Bergara, Aitor ; Errea, IonJournal of physics. Condensed matter, 2016-12, Vol.28 (49), p.494001-494001 [Periódico revisado por pares]England: IOP PublishingTexto completo disponível |
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Material Type: Artigo
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Advanced capabilities for materials modelling with Quantum ESPRESSOGiannozzi, 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, R A ; Ferretti, A ; Floris, A ; Fratesi, G ; Fugallo, G ; Gebauer, R ; Gerstmann, U ; Giustino, F ; Gorni, T ; Jia, J ; Kawamura, M ; Ko, H-Y ; Kokalj, A ; Küçükbenli, E ; Lazzeri, M ; Marsili, M ; Marzari, N ; Mauri, F ; Nguyen, N L ; Nguyen, H-V ; Otero-de-la-Roza, A ; Paulatto, L ; Poncé, S ; Rocca, D ; Sabatini, R ; Santra, B ; Schlipf, M ; Seitsonen, A P ; Smogunov, A ; Timrov, I ; Thonhauser, T ; Umari, P ; Vast, N ; Wu, X ; Baroni, SJournal of physics. Condensed matter, 2017-11, Vol.29 (46), p.465901-465901 [Periódico revisado por pares]England: IOP PublishingTexto completo disponível |