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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 distribution
is promoted by the DEMOCRITOS National Simulation Center
of CNR-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. Layla Martin-Samos
(Democritos) is joining the team of coordinators.
The PWscf package (originally including PHonon and PostProc)
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;
- David Vanderbilt's group at 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;
- Andrea Dal Corso for spin-orbit interactions;
- Carlo Sbraccia (Princeton) for NEB, Strings method,
Metadynamics, for improvements to structural optimization
and to many other parts of the code.
- Paolo Umari (Democritos) for finite electric fields;
- Renata Wentzcovitch (Univ.Minnesota) for variable-cell
molecular dynamics;
- Lorenzo Paulatto (SISSA) for PAW implementation, built
upon previous work by Guido Fratesi (Univ.Milano Bicocca)
and Riccardo Mazzarello (ETHZ-USI Lugano);
- Filippo Spiga (Univ. Milano Bicocca) for mixed MPI-OpenMP
parallelization;
- Ismaila Dabo (INRIA, Palaiseau) for electrostatics with
free boundary conditions;
- Andrea Dal Corso for Ultrasoft, noncollinear, spin-orbit
extensions to PHonon.
The CP package 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 for ensemble-DFT;
- Xiaofei Wang (Princeton) for META-GGA;
- The Autopilot feature was implemented by Targacept, Inc.
Other packages in QUANTUM ESPRESSO:
- PWcond was written by Alexander Smogunov (SISSA) and Andrea
Dal Corso.
- GIPAW (http://www.gipaw.org) was written by Davide Ceresoli
(MIT), Ari Seitsonen, Uwe Gerstmann, Francesco Mauri (Univ.
Paris VI) .
- PWgui was written by Anton Kokalj (IJS Ljubljana) and is based on his
GUIB concept (http://www-k3.ijs.si/kokalj/guib/).
- atomic was written by Andrea Dal Corso and it is the result
of many additions to the original code by Paolo Giannozzi
and others. Lorenzo Paulatto wrote the extension to PAW.
- iotk (http://www.s3.infm.it/iotk) was written by Giovanni Bussi
(ETHZ and S3 Modena).
- Wannier90 (http://www.wannier.org/) was written by A. Mostofi,
J. Yates, Y.-S Lee (MIT).
- XSPECTRA was written by Matteo Calandra (Univ. Paris VI)
and collaborators.
- QHA was contributed by Eyvaz Isaev (Moscow Steel and Alloy
Inst. and Linkoping and Uppsala Univ.)
Other relevant contributions to QUANTUM ESPRESSO:
- Gerardo Ballabio wrote the first configure for QUANTUM ESPRESSO
- Dispersions interaction in the framework of DFT-D have been
contributed by Daniel Forrer (Padua Univ.) and Michele Pavone
(Naples Univ. Federico II).
- The calculation of the finite (imaginary) frequency molecular
polarizability using the approximated Thomas-Fermi + von
Weizaecker scheme (VdW) was contributed by Huy-Viet Nguyen
(SISSA).
- The calculation of RPA frequency-dependent complex dielectric
function was contributed by Andrea Benassi (S3 Modena).
- The initial BlueGene porting was done by Costas Bekas and
Alessandro Curioni (IBM Zurich).
- Audrius Alkauskas (IRRMA),
Simon Binnie (Univ. College London), Davide Ceresoli (MIT),
Andrea Ferretti (S3), Guido Fratesi, Axel Kohlmeyer (UPenn),
Konstantin Kudin (Princeton), Sergey Lisenkov (Univ.Arkansas),
Nicolas Mounet (MIT), William Parker (Ohio State Univ),
Guido Roma (CEA), Gabriele Sclauzero (SISSA), Sylvie Stucki (IRRMA), 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, Francesca Baletto,
Mauro Boero, Nicola Bonini, Claudia Bungaro,
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 wrote the section on CP.
Next: 1.3 Contacts
Up: 1 Introduction
Previous: 1.1 What can QUANTUM
Contents
Paolo Giannozzi
2010-04-08