Rationale

The Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization, best known as Quantum Espresso (QE), is a software suit for quantum-mechanical materials modeling and is distributed as a free software under the GNU General Public License. QE is an open initiative in collaboration with many known international groups (SISSA, ICTP, CINECA, EPFL, Oden Institute and University of Texas at Austin) and is coordinated by the Quantum ESPRESSO Foundation. The suit is based on the framework of density functional theory, by resorting to plane-wave basis-sets and different datasets for pseudopotentials (norm-conserving, ultrasoft and PAW). QE can be employed to compute electronic ground-state calculations, structural optimizations, ab-initio molecular dynamics, response properties (DFPT), spectroscopic properties, quantum transport, pseudopotential generation.

The main core of the QE software is designed to efficiently exploit the architecture of current HPC systems and developed for the exascale computing. The parallelization is achieved by resorting to multi-core parallelization (both MPI and OpenMP) and GPU acceleration, allowing distribution of calculations and data structure across processors and/or GPU porting. 

This workshop will provide the opportunity for researchers in computational chemistry and materials science to share their work, and discuss, about using the QE suit, not only in the applications that can be done by using this suite of codes, but also best practices for efficient exploitation over HPC systems, and limitations of the code. 

Scientific Topics

The meeting program will cover several fundamental topics in the field employing different theoretical methodologies which are best fitted for the properties to be probed and implemented in the Quantum Espresso software package:

• Phonon frequency
• Spectroscopic properties
• Electron-phonon coupling
• Hubbard U and magnetism
• Berry phase polarization
• Molecular dynamics and potencial energy surfaces
• Electrochemistry
• GIPAW: NMR and hyperfine interactions