[ascl:1806.006]
QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization
Giannozzi, P.;
Andreussi, O.;
Baroni, S.;
Bonini, Nicola;
Brumme, T.;
Bunau, O.;
Buongiorno Nardelli, M.;
Calandra, M.;
Car, R.;
Cavazzoni, C.;
Ceresoli, D.;
Chiarotti, Guido L.;
Cococcioni, M.;
Colonna, N.;
Carnimeo, I.;
Dabo, Ismaila;
Dal Corso, A.;
de Gironcoli, S.;
Delugas, P.;
DiStasio, R. A., Jr.;
Fabris, Stefano;
Ferretti, A.;
Floris, A.;
Fratesi, G.;
Fugallo, G.;
Gebauer, R.;
Gerstmann, U.;
Giustino, F.;
Gorni, T.;
Gougoussis, Christos;
Jia, J.;
Kawamura, M.;
Ko, H.-Y.;
Kokalj, A.;
Küçükbenli, E.;
Lazzeri, M.;
Marsili, M.;
Martin-Samos, Layla;
Marzari, N.;
Mauri, F.;
Mazzarello, Riccardo;
Nguyen, N. L.;
Nguyen, H.-V.;
Otero-de-la-Roza, A.;
Paolini, Stefano;
Pasquarello, Alfredo;
Paulatto, L.;
Poncé, S.;
Rocca, D.;
Sabatini, R.;
Santra, B.;
Sbraccia, Scandolo, Sandro;
Carlo;
Schlipf, M.;
Sclauzero, Gabriele;
Seitsonen, A. P.;
Smogunov, A.;
Timrov, I.;
Thonhauser, T.;
Umari, P.;
Vast, N.;
Wentzcovitch, Renata M.;
Wu, X.
Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. QE performs ground-state calculations such as self-consistent total energies, forces, stresses and Kohn-Sham orbitals, Car-Parrinello and Born-Oppenheimer molecular dynamics, and quantum transport such as ballistic transport, coherent transport from maximally localized Wannier functions, and Kubo-Greenwood electrical conductivity. It can also determine spectroscopic properties and examine time-dependent density functional perturbations and electronic excitations, and has a wide range of other functions.