First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Abstract

The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential description of the electronic ground state and are ideally suited for structural optimizations (both at zero and at finite temperature), linear response calculations (phonons, elastic constants, dielectric and Raman tensors, etc.) and high-temperature molecular dynamics. Examples of applications of the codes included in the package are briefly discussed.

Scientific Research Through Simulation in Africa: Role of HPC in Computational Material <i>Studies</i>

“…The study entails the use of plane wave pseudo-potential (PW-PP) calculations [7]. Pseudo-potentials were extracted from the Quantum-Espresso database.…”

Superconductivity at ∼100 K in dense SiH 4 (H 2 ) 2 predicted by first principles

“…In the geometrical optimization, all forces on atoms were converged to less than 0.001 eV∕Å, and the total stress tensor was reduced to the order of 0.01 GPa. Lattice dynamic and EPC were calculated using the plane-wave pseudopotential method and density-functional perturbation theory, through the Quantum-opEn Source Package for Research in Electronic Structure, Simulation, and Optimization (ESPRESSO) package (38). Forces and stresses for the converged structures are optimized and checked to be within the error between the VASP and ESPRESSO code.…”

A study of the density functional methods on the photoabsorption of Bodipy dyes

“…The exchange-correlation contributions have been treated using Perdew-Burke-Ernzerhof (PBE) [21] gradient corrected functional as implemented in the Quantum Espresso package [22][23][24].…”