1.2 People

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.