We introduce a new efficient minimization method for functions described by many (up to millions) product terms. The algorithm is based on processing a newly proposed efficient representation of a set of product terms – a ternary tree. The minimization procedure is based on a fast application of basic Boolean operations upon the ternary tree, combined with algorithms used in the Espresso minimi...

We present the minimally-invasive exchange of the regular Cartesian grid in the lattice-Boltzmann solver of ESPResSo by a dynamically-adaptive octree grid. Octree grids are favoured by computer scientists over other grid types as they are very memory-efficient. In addition, they represent a natural generalisation of regular Cartesian grids, such that most discretisation details of a regular gri...

The lattice-Boltzmann method as well as classical molecular dynamics are established and widely used methods for the simulation and research of soft matter. Molecular dynamics is a computer simulation technique on microscopic scales solving the multi-body kinetic equations of the involved particles. The lattice-Boltzmann method describes the hydrodynamic interactions of fluids, gases, or other ...

Abstract This work presents results for the adsorption of formaldehyde molecule on one Ti-graphene layer formed by 32 carbon atoms. Calculations are done under DFT (density functional theory) scope as implemented in Quantum espresso computer code. After equilibrium Ti position above a pristine graphene has been obtained, it is added CH 2 O to obtain configuration entire system. Previously also ...

ESPRESSO is a package for Molecular Dynamics (MD) simulations of coarse-grained models. We present the most recent version 3.1 of our software, highlighting some recent algorithmic extensions to version 1.0 presented in a previous paper (Limbach et al. Comput Phys Commun 174:704–727, 2006). A major strength of our package is the multitude of implemented methods for calculating Coulomb and dipol...

This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties the compounds are studied within framework Density Functional Theory (DFT) by Quantum Espresso package. The thermodynamic, mechanical, dynamical stability is established through comprehensive study different mechanical parameters phonon dis...

With rapid growth of producing high-resolution digital contents such as Full HD, 4K, and 8K movies, the demand for low cost and high throughput sharing of content files is increasing at digital content productions. In order to meet this demand, we have proposed DRIP (Distributed chunks Retrieval and Integration Procedure), a storage and retrieval mechanism for large file sharing using forward e...