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In the following, the cited affiliation is either the current one
or the one where the last known contribution was done.
The maintenance and further development of the QUANTUM ESPRESSO distribution
is promoted by the DEMOCRITOS National Simulation Center
of IOM-CNR under the coordination of
Paolo Giannozzi (Univ.Udine, Italy) and Layla Martin-Samos
(Democritos) with the strong support
of the CINECA National Supercomputing Center in Bologna under
the responsibility of Carlo Cavazzoni.
The PWscf package (which included PHonon and PostProc in earlier releases)
was originally developed by Stefano Baroni, Stefano
de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and many others.
We quote in particular:
- Matteo Cococcioni (Univ. Minnesota) for DFT+U implementation;
- David Vanderbilt's group at Rutgers for Berry's phase
calculations;
- 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,
for improvements to structural optimization
and to many other parts;
- Paolo Umari (Univ. Padua) for finite electric fields;
- Renata Wentzcovitch and collaborators (Univ. Minnesota)
for variable-cell molecular dynamics;
- Lorenzo Paulatto (Univ.Paris VI) for PAW implementation,
built upon previous work by Guido Fratesi (Univ.Milano Bicocca)
and Riccardo Mazzarello (ETHZ-USI Lugano);
- Ismaila Dabo (INRIA, Palaiseau) for electrostatics with
free boundary conditions;
- Norbert Nemec and Mike Towler (U.Cambridge) for interface with CASINO.
For PHonon, we mention in particular:
- Michele Lazzeri (Univ.Paris VI) for the 2n+1 code and Raman
cross section calculation with 2nd-order response;
- Andrea Dal Corso for USPP, noncolinear, spin-orbit
extensions to PHonon.
For PostProc, we mention:
- Andrea Benassi (SISSA) for the epsilon utility;
- Dmitry Korotin (Inst. Met. Phys. Ekaterinburg) for the
wannier_ham utility.
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 (Univ. Oxford), 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:
- Manu Sharma (Princeton) and Yudong Wu (Princeton) for
maximally localized Wannier functions and dynamics with
Wannier functions;
- Paolo Umari (Univ. Padua) 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 (CEA) and Andrea
Dal Corso. For an introduction, see
http://people.sissa.it/~smogunov/PWCOND/pwcond.html
- 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 PAW extension.
- iotk (http://www.s3.infm.it/iotk) was written by Giovanni Bussi (SISSA) .
- XSPECTRA was written by Matteo Calandra (Univ. Paris VI)
and collaborators.
- VdW was contributed by Huy-Viet Nguyen (SISSA).
- GWW was written by Paolo Umari and Geoffrey Stenuit (Democritos).
- QHA and PlotPhon were contributed by Eyvaz Isaev
(Moscow Steel and Alloy Inst. and Linkoping and Uppsala Univ.).
- TD-DFPT written by Stefano Baroni (SISSA), Ralph Gebauer (ICTP),
Baris Malcioglu, Dario Rocca, Brent Walker.
Other relevant contributions to QUANTUM ESPRESSO:
- Minoru Otani (AIST), Yoshio Miura (Tohoku U.),
Nicephore Bonet (MIT), Nicola Marzari (Univ. Oxford),
Brandon Wood (LLNL), Tadashi Ogitsu (LLNL), contributed
Effective Screening Method (PRB 73, 115407 [2006])
- Brian Kolb and Timo Thonhauser (Wake Forest University)
implemented the vdW-DF and vdW-DF2 functionals, with support from
Riccardo Sabatini and Stefano de Gironcoli (SISSA and DEMOCRITOS);
- Andrea Ferretti (Univ. Oxford) contributed the qexml and
sumpdos utility,
helped with file formats and with various problems;
- Hannu-Pekka Komsa (CSEA/Lausanne) contributed
the HSE functional;
- Dispersions interaction in the framework of DFT-D were
contributed by Daniel Forrer (Padua Univ.) and Michele Pavone
(Naples Univ. Federico II);
- Filippo Spiga (Univ. Milano Bicocca) contributed the
mixed MPI-OpenMP parallelization;
- The initial BlueGene porting was done by Costas Bekas and
Alessandro Curioni (IBM Zurich);
- Gerardo Ballabio wrote the first configure for QUANTUM ESPRESSO
- Audrius Alkauskas (IRRMA), Uli Aschauer (Princeton),
Simon Binnie (Univ. College London), 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 (IRRMA), Sylvie Stucki (IRRMA),
Pascal Thibaudeau (CEA), Vittorio Zecca, Federico Zipoli (Princeton)
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, Yves Ferro,
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. Mike Towler
wrote the PWscf to CASINO subsection.
Next: 1.3 Contacts
Up: 1 Introduction
Previous: 1.1 What can QUANTUM
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2011-12-13