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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 (Univ. Udine), and many others.
We quote in particular:
- David Vanderbilt's group at Rutgers for Berry's phase
calculations;
- Paolo Umari (Univ. Padua) for finite electric fields;
- Ralph Gebauer (ICTP, Trieste) and Adriano Mosca Conte
(SISSA, Trieste) for noncollinear magnetism;
- Andrea Dal Corso for spin-orbit interactions;
- Carlo Sbraccia (Princeton) for improvements to structural
optimization and to many other parts;
- Dario Alfè (University College London) for implementation
of Born-Oppenheimer molecular dynamics;
- 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);
- Dario Alfè, Mike Towler (University College London),
Norbert Nemec (U.Cambridge) for interface with CASINO;
- Matteo Cococcioni (Univ. Minnesota) for DFT+U implementation;
- Gabriele Sclauzero (IRRMA Lausanne) for DFT+U
with on-site occupations obtained from pseudopotential projectors;
- Alexander Smogunov (CEA) for extended and noncollinear DFT+U
implementation;
- Burak Himmetoglou (Univ. Minnesota) for DFT+U+J implementation;
- Andrei Malashevich (Univ. Berkeley) for calculation of orbital
magnetization.
- J.-W. Song for Gau-PBE implementation
Other relevant contributions to PWscf:
- Axel Kohlmeyer contributed libraries and utilities to call PWscf
from external codes (see the COUPLE sub-directory), made the
parallelization more modular and usable by external codes.
- Ikutaro Hamada (NIMS, Japan) contributed OPTB86B-vdW and REV-vdW-DF2
functionals.
- Alberto Otero de la Roza (Merced Univ.) contributed XDM (exchange-hole
dipole moment) model of dispersions, PW86 (unrevised) and B86B functionals.
- Xiaochuan Ge (SISSA) contributed Smart MonteCarlo Langevin dynamics
- Yves Ferro (Univ. Provence) contributed SOGGA and M06L functionals
- 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);
- 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 (ICHEC) contributed the
mixed MPI-OpenMP parallelization;
- The initial BlueGene porting was done by Costas Bekas and
Alessandro Curioni (IBM Zurich).
This guide was mostly written by Paolo Giannozzi.
Mike Towler
wrote the PWscf to CASINO subsection.
Next: 1.3 Terms of use
Up: 1 Introduction
Previous: 1.1 What can PWscf
Contents
paolo giannozzi
2014-05-28