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In the following, the cited affiliation is the one where the last known
contribution was done and may no longer be valid.
The maintenance and further development of the Quantum-ESPRESSO code
is promoted by the DEMOCRITOS National Simulation Center of INFM
(Italian Institute for Condensed Matter Physics) under the coordination of
Paolo Giannozzi (Univ.Udine, Italy), with the strong support
of the CINECA National Supercomputing Center in Bologna under the responsibility of Carlo Cavazzoni.
The PWscf package was originally developed by Stefano Baroni, Stefano
de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and many others.
We quote in particular:
- Matteo Cococcioni (MIT) for DFT+U implementation.
- Oswaldo Dieguez (Rutgers) for Berry’s phase calculations.
- Michele Lazzeri (Paris VI) for the 2n+1 code and Raman cross section calculation with 2nd-order response.
- Ralph Gebauer (ICTP, Trieste) and Adriano Mosca Conte (SISSA, Trieste) for noncolinear magnetism.
- Carlo Sbraccia (Princeton) for NEB, Strings method, Metadynamics, for the improvements to structural optimization and to many other parts of the code.
- Alexander Smogunov (SISSA) for ballistic conductance.
- Paolo Umari (Democritos) for finite electric fields.
- Renata Wentzcovitch (Univ.Minnesota) for variable-cell molecular dynamics.
- Davide Ceresoli (SISSA), Ari Seitsonen, U. Gerstmann, Francesco Mauri (Univ.Paris VI) for GIPAW (NMR chemical shifts and EPR g-tensor)
- Lorenzo Paulatto (SISSA) for PAW implementation, built upon previous work by Guido Fratesi (Univ.Milano Bicocca) and Riccardo Mazzarello (SISSA)
The CP code is based on the original code written by Roberto Car and
Michele Parrinello. CP was developed by Alfredo Pasquarello (IRRMA, Lausanne),
Kari Laasonen (Oulu), Andrea Trave, Roberto Car (Princeton),
Nicola Marzari (MIT), Paolo Giannozzi, and others.
FPMD, later merged with CP, was developed by Carlo Cavazzoni,
Gerardo Ballabio (CINECA), Sandro Scandolo (ICTP),
Guido Chiarotti (SISSA), Paolo Focher, and others.
We quote in particular:
- Carlo Sbraccia (Princeton) for NEB and Metadynamics.
- Manu Sharma (Princeton) and Yudong Wu (Princeton) for maximally localized Wannier functions and dynamics with Wannier functions.
- Paolo Umari (MIT) for finite electric fields and conjugate gradients.
- Paolo Umari and Ismaila Dabo (MIT) for ensemble-DFT.
- Xiaofei Wang (Princeton) for META-GGA.
- The Autopilot feature was implemented by Targacept, Inc.
Other relevant contributions to Quantum-Espresso:
- Gerardo Ballabio wrote "configure" for Quantum-Espresso.
- PWgui was written by Anton Kokalj (IJS Ljubljana) and is based on his GUIB concept (http://www-k3.ijs.si/kokalj/guib/).
- The pseudopotential generation package "atomic" was written by Andrea Dal Corso and it is the result of many additions to the original code by Paolo Giannozzi and others.
- The input/output toolkit iotk (http://www.s3.infm.it/iotk) used in Quantum-Espresso was written by Giovanni Bussi (ETHZ and S3 Modena).
- The calculation of the finite (imaginary) frequency molecular polarizability using the approximated Thomas-Fermi + von Weizaecker scheme was contributed by Huy-Viet Nguyen (SISSA).
- The calculation of RPA frequency-dependent complex dielectric function was contributed by Andrea Benassi (S3 Modena).
- The interface with the Wannier90 code (http://www.wannier.org/) was written by A. Mostofi, J. Yates, Y.-S Lee (MIT).
- The BlueGene porting was done by Costas Bekas and Alessandro Curioni (IBM Zurich).
- Davide Ceresoli, Andrea Ferretti (S3), Guido Fratesi, Eyvaz Isaev (Moscow Steel and Alloy Inst), Axel Kohlmeyer (UPenn),Konstantin Kudin (Princeton), Sergey Lisenkov (Univ.Arkansas), Nicolas Mounet (MIT), Guido Roma (CEA), Pascal Thibaudeau (CEA), answered questions on the mailing list, found bugs, helped in porting to new architectures, wrote some code.
An alphabetical list of further contributors includes: Dario Alfè, Alain Allouche,
Francesco Antoniella, Mauro Boero, Nicola Bonini, Claudia Bungaro, Matteo Calandra,
Paolo Cazzato, Gabriele Cipriani, Jiayu Dai, Cesar Da Silva, Alberto Debernardi, Gernot Deinzer,
Martin Hilgeman, Yosuke Kanai, Nicolas Lacorne, Stephane Lefranc, Kurt Maeder, Andrea Marini,
Pasquale Pavone, Mickael Profeta, Kurt Stokbro, Paul Tangney, Antonio Tilocca, Jaro Tobik,
Malgorzata Wierzbowska, Silviu Zilberman, and let us apologize to everybody we have forgotten.
This guide was mostly written by Paolo Giannozzi, Gerardo Ballabio and Carlo Cavazzoni.
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Paolo Giannozzi
2008-07-01