1.2 People

The PWscf package (which in earlier releases included PHonon and PostProc) 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);
• Matteo Cococcioni (Univ. Minnesota) for DFT+U implementation;
• Timo Thonhauser (WFU) for vdW-DF, svdW-DF, and variants;

and the more recent contributors:

• Sophie Beck (CCQ Flatiron Institute) for interface with DMFT;
• Minkyu Park (KAIST) for magnetic symmetry improvement;
• Elena de Paoli (IOM-CNR) for porting to GPU of the RMM-DIIS algorithm by Satomichi Nisihara;
• Gabriel S. Gusmão (Georgia Tech) and Johannes Voss (ANL) for BEEF support;
• Miha Gunde for interface with Grimme's DFT-D3 code, as repackaged by Bàlint Aradi
• Pietro Bonfà (CINECA) for memory estimator;
• Michele Ceriotti and Riccardo Petraglia (EPFL Lausanne) for interfacing with i-PI;
• Taylor Barnes (LBL) and Nicola Varini (CSCS) for improvements to hybrid functionals;
• Robert DiStasio (Cornell), Biswajit Santra (Princeton), Hsin-Yu Ko (Princeton), Thomas Markovich (Harvard) for Tkatchenko-Scheffler stress in PWscf;
• Jong-Won Song (RIKEN) for Gau-PBE functional;
• Alberto Otero de la Roza (Merced Univ.) for XDM (exchange-hole dipole moment) model of dispersions, PW86 (unrevised) and B86B functionals;
• Hannu-Pekka Komsa (CSEA/Lausanne) for the HSE functional;
• Gabriele Sclauzero (IRRMA Lausanne) for DFT+U with on-site occupations obtained from pseudopotential projectors;
• Alexander Smogunov (CEA) for DFT+U with noncollinear magnetization and for calculation of Magnetic Anisotropy Energy using the Force Theorem;
• Burak Himmetoglou (UCSB) for DFT+U+J;
• Xiaochuan Ge (SISSA) for Smart MonteCarlo Langevin dynamics;
• Andrei Malashevich (Univ. Berkeley) for calculation of orbital magnetization;
• Minoru Otani (AIST), Yoshio Miura (Tohoku U.), Nicephore Bonet (MIT), Nicola Marzari (Univ. Oxford), Brandon Wood (LLNL), Tadashi Ogitsu (LLNL), for ESM, Effective Screening Method (PRB 73, 115407 [2006]);
• Dario Alfè, Mike Towler (University College London), Norbert Nemec (U.Cambridge) for the interface with CASINO.

This guide was mostly written by Paolo Giannozzi. Mike Towler wrote the PWscf to CASINO subsection. Michele Ceriotti and Riccardo Petraglia wrote the subsection on i-PI interface.