In this paper we present development work carried out on Quantum ESPRESSO [1] software package within PRACE-1IP. We describe the different activities performed to enable the Quantum ESPRESSO user community to challenge frontiers of science running extreme computing simulation on European Tier-0 system of current and next generation. There main sections are described: 1) the improvement of paral...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to r...

In this paper we present an implementation of the modified Becke–Johnson meta-GGA functional (TB09) in the PWSCF program of Quantum ESPRESSO package via the Libxc library. Using the functionals of TB09 we calculated the band gaps of some semiconductors and compared the resultswith previous calculations and experiments. We showed that combining GGA pseudo-potential with TB09 functionals would im...

There are a number of competing component models in use today. Most are language-independent, but also platform-dependent and not designed to support a tool-based development paradigm. Espresso is a new platform-independent component model whose primary goal is to make it easy for tools to manipulate and compose Espresso components interactively during the software development process. This pap...

in this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled bn, aln and gan nanotubes.the electron-electron interactions were expressed within the local density approximation (lda). wehave also obtained the phonon dispersion and elastic constants of these nanotubes using the densityf...

1 Optimal preheating of an espresso cup At time t = 0, boiling water (that is, water with temperature 100 ◦C) is poured into an espresso cup; after P seconds (the preheating time), the water is poured out, and espresso, with initial temperature 95 ◦C, is poured in. (You can assume that these pouring operations occur instantaneously.) The espresso is then consumed exactly 15 s later (yes, instan...

Coffee beverage known as espresso, must be topped by a velvety thick, reddish-brown foam called crema, to be considered properly prepared and to be appreciated by connoisseurs. In spite of the relevant role played by crema as a quality marker, espresso coffee foam has not yet been the subject of detailed investigations. Only recently, some aspects of the Physics and Chemistry behind the espress...