This report describes developments to the CASINO Quantum Monte Carlo code for enabling coupled Diffusion Monte Carlo (DMC) and Density Functional Theory (DFT) molecular dynamics simulations. The main objective of the work is to develop a scalable interface between CASINO and the PWscf code (which is part of Quantum ESPRESSO). CASINO will be modified with an algorithm based on re-weighting, leve...

A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local qu...

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in theQuantumESPRESSO distribution and LAMMPSMolecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and c...

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...

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...

Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...