Advanced capabilities for materials modelling with Quantum ESPRESSO

作者：Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, O. Bunău, M Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, A Dal Corso, Stefano de Gironcoli, Pietro Delugas, RA Distasio, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, U. Gerstmann, Feliciano Giustino, Tommaso Gorni, Jinghao Jia, Mitsuaki Kawamura, Hsin-Yu Ko, Anton Kokalj, Emine Küçükbenli, Michele Lazzeri, Margherita Marsili, Nicola Marzari, Francesco Mauri, NL Nguyen, HV Nguyen, Alberto Otero‐de‐la‐Roza, Lorenzo Paulatto, Samuel Poncé, Dario Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, AP Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xuegang Wu, Stefano Baroni, Biswajit|0000-0003-3609-2106 Santra · 发表于：TUScholarShare (Temple University) · 年份：2017 · 被引用次数：3763 · 研究领域：Physics of Superconductivity and Magnetism、Quantum and electron transport phenomena、Semiconductor materials and devices

© 2017 IOP Publishing Ltd. 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 methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.