作者
Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, Oana Bunau, M Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, Andrea Dal Corso, Stefano de Gironcoli, Pietro Delugas, RA DiStasio, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, Uwe Gerstmann, Feliciano Giustino, Tommaso Gorni, J Jia, M Kawamura, HY 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, D Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, AP Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xifang Wu, Stefano Baroni
发表日期
2017/10/24
期刊
Journal of physics: Condensed matter
卷号
29
期号
46
页码范围
465901
出版商
IOP Publishing
简介
Q uantum 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. Q uantum 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 …
引用总数
学术搜索中的文章
P Giannozzi, O Andreussi, T Brumme, O Bunau… - Journal of physics: Condensed matter, 2017