mirror of https://gitlab.com/QEF/q-e.git
97 lines
4.7 KiB
Plaintext
97 lines
4.7 KiB
Plaintext
The Quantum-ESPRESSO package (opEn-Source Package for Research in
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Electronic Structure, Simulation, and Optimization) is the result
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of the merge of several pre-existing packages for electronic-structure
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calculations:
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- the PWscf package
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- the CP code
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and of several utilities, in particular:
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- the PWgui graphical user interface for generating input data files
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- the "atomic" pseudopotential generation code.
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- the Input/Output Toolkit "iotk"
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The maintenance and further development of the Quantum-ESPRESSO code
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is promoted by the DEMOCRITOS National Simulation Center of the
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Italian INFM (http://www.democritos.it/), under the coordination of
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Paolo Giannozzi (Scuola Normale Superiore, Pisa), with the strong
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support of the CINECA National Supercomputing Center in Bologna
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(http://www.cineca.it/), under the responsibility of Carlo
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Cavazzoni (CINECA, Bologna).
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The PWscf package (http://www.pwscf.org) was developed by Stefano Baroni,
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Stefano de Gironcoli, Andrea Dal Corso (SISSA, Trieste), Paolo Giannozzi,
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and many others.
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Matteo Cococcioni (MIT) and SdG implemented LDA+U.
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Michele Lazzeri (Paris VI) implemented the 2n+1 code and Raman cross
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section calculation with 2nd-order response.
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Oswaldo Dieguez (Rutgers) implemented Berry's phase calculations.
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Ralph Gebauer (ICTP, Trieste) and Adriano Mosca Conte (SISSA, Trieste)
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implemented noncolinear magnetism, AdC the spin-orbit.
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Mickael Profeta (Paris VI) implemented electric-field gradients.
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Carlo Sbraccia (Princeton) implemented NEB, Strings method, Metadynamics.
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Alexander Smogunov (SISSA) and AdC implemented ballistic conductance.
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Paolo Umari (MIT) implemented finite electric fields.
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Renata Wentzcovitch (UMinn) implemented variable-cell molecular dynamics.
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The CP code is based on the original code written by Roberto Car and
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Michele Parrinello. CP was developed by Alfredo Pasquarello (IRRMA,
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Lausanne), Kari Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car
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(Princeton), Nicola Marzari (MIT), Paolo Giannozzi, and others.
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Also developed by former FPMD team: Carlo Cavazzoni,
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Gerardo Ballabio (CINECA), Sandro Scandolo (ICTP),
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Guido Chiarotti (SISSA), Paolo Focher, and others.
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Yosuke Kanai (Princeton) implemented Strings method.
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Carlo Sbraccia (Princeton) implemented NEB and Metadynamics.
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Manu Sharma (Princeton) and Yudong Wu (Princeton) implemented maximally
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localized Wannier functions and dynamics with Wannier functions.
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Paolo Umari (MIT) implemented finite electric fields and conjugate gradients.
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Paolo Umari and Ismaila Dabo (MIT) implemented ensemble-DFT.
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Xiaofei Wang (Princeton) implemented META-GGA.
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The Autopilot feature was implemented by Targacept, Inc.
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Gerardo Ballabio implemented "configure" for Quantum-Espresso.
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PWgui was written by Anton Kokalj (IJS, Ljubljana) and is based on his
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GUIB concept (http://www-k3.ijs.si/kokalj/guib/).
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The pseudopotential generation package "atomic" was written by
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Andrea Dal Corso and it is the result of many additions to
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the original code by Paolo Giannozzi and others.
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The input/output toolkit "iotk" (http://www.s3.infm.it/iotk)
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was written by Giovanni Bussi (S3, Modena).
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The frozen-phonon code was contributed by Silviu Zilberman
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(Princeton).
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The calculation of the finite (imaginary) frequency molecular
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polarizability using the approximated Thomas-Fermi + von Weizaecker
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scheme was contributed by Huy-Viet Nguyen (SISSA),
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The BlueGene porting was done by Costas Bekas and Alessandro Curioni
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(IBM Zurich).
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A list of further contributors includes:
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Dario Alfe', Francesco Antoniella, Mauro Boero, Nicola Bonini,
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Claudia Bungaro, Paolo Cazzato, Davide Ceresoli, Gabriele Cipriani,
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Cesar Da Silva, Alberto Debernardi, Gernot Deinzer, Andrea Ferretti,
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Guido Fratesi, Martin Hilgeman, Eyvaz Isaev, Axel Kohlmeyer,
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Konstantin Kudin, Nicolas Lacorne, Stephane Lefranc, Sergey Lisenkov,
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Kurt Maeder, Andrea Marini, Francesco Mauri, Riccardo Mazzarello,
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Nicolas Mounet, Pasquale Pavone, Guido Roma, Kurt Stokbro, Paul Tangney,
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Pascal Thibaudeau, Antonio Tilocca, Jaro Tobik, Malgorzata Wierzbowska,
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and let us apologize to everybody we have forgotten.
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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either version 2 of the License, or (at your option) any later version.
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These programs are distributed in the hope that they will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
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or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License along
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with this program; if not, write to the Free Software Foundation, Inc.,
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675 Mass Ave, Cambridge, MA 02139, USA.
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