QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Tập 21 Số 39 - Trang 395502 - 2009
Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, G. Chiarotti, Matteo Cococcioni, Ismaïla Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, U. Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin‐Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P. Seitsonen, Alexander Smogunov, Paolo Umari, Renata M. Wentzcovitch
Advanced capabilities for materials modelling with Quantum ESPRESSO Tập 29 Số 46 - Trang 465901 - 2017
Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, Oana Bunău, Marco Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, Nicola Colonna, Ivan Carnimeo, Andrea Dal Corso, Stefano de Gironcoli, Pietro Delugas, Robert A. DiStasio, Andrea Ferretti, Andrea Floris, Guido Fratesi, Giorgia Fugallo, Ralph Gebauer, U. Gerstmann, Feliciano Giustino, Tommaso Gorni, Junteng Jia, Mitsuaki Kawamura, Hsin-Yu Ko, Anton Kokalj, Emine Küçükbenli, Michele Lazzeri, Margherita Marsili, Nicola Marzari, Francesco Mauri, Ngoc Linh Nguyen, Haimi Nguyen, Alberto Otero‐de‐la‐Roza, Lorenzo Paulatto, Samuel Poncé, Dario Rocca, Riccardo Sabatini, Biswajit Santra, Martin Schlipf, Ari P. Seitsonen, Alexander Smogunov, Iurii Timrov, Timo Thonhauser, Paolo Umari, Nathalie Vast, Xuegang Wu, Stefano Baroni
Abstract
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 projecto...... hiện toàn bộ QuantumATK: an integrated platform of electronic and atomic-scale modelling tools Tập 32 Số 1 - Trang 015901 - 2020
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld, Jess Wellendorff, Julian Schneider, Tue Gunst, Brecht Verstichel, Daniele Stradi, Petr Khomyakov, Ulrik Grønbjerg Vej-Hansen, Maeng-Eun Lee, Samuel T. Chill, Filip Rasmussen, Gabriele Penazzi, Fabiano Corsetti, Ari Ojanperä, K. Jensen, Mattias Palsgaard, Umberto Martinez, Anders Blom, Mads Brandbyge, Kurt Stokbro
Abstract
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The Quantum...... hiện toàn bộ