Electronic Resource
Advanced capabilities for materials modelling with Quantum ESPRESSO
| العنوان: | Advanced capabilities for materials modelling with Quantum ESPRESSO |
|---|---|
| المؤلفون: | UCL - SST/IMCN/MODL - Modelling, 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, 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, Samuel, Rocca, D, Sabatini, R, Santra, B, Schlipf, M, Seitsonen, A P, Smogunov, A, Timrov, I, Thonhauser, T, Umari, P, Vast, N, Wu, X, Baroni, S |
| المصدر: | Journal of Physics: Condensed Matter, Vol. 29, no.46, p. 465901 (2017) |
| بيانات النشر: | IOP Publishing 2017 |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new ethodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. |
| مصطلحات الفهرس: | Condensed Matter Physics, General Materials Science, density-functional theory, density-functional perturbation theory, many-body perturbation theory, first-principles simulations, info:eu-repo/semantics/article |
| URL: | |
| الاتاحة: | Open access content. Open access content info:eu-repo/semantics/openAccess |
| ملاحظة: | English |
| Other Numbers: | UCDLC oai:dial.uclouvain.be:boreal:254781 boreal:254781 info:doi/10.1088/1361-648x/aa8f79 urn:ISSN:0953-8984 urn:EISSN:1361-648X 1328227643 |
| المصدر المساهم: | UNIVERSITE CATHOLIQUE DE LOUVAIN From OAIster®, provided by the OCLC Cooperative. |
| رقم الانضمام: | edsoai.on1328227643 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |