The study explores the mechanical, optoelectrical and photocatalytic properties of GeS SnS structures by Density Function Theory (DFT) through Quantum Espresso software. results show that are semiconductor materials at equilibrium with band gaps 1.75 eV 1.4 eV, respectively. gap these two tends to increase under tensile strain decrease compressive strain. Especially, -10%, decreases dramaticall...

This work regards the enabling of the Time-Dependent Density Functional Theory kernel (TurboTDDFT) of Quantum-ESPRESSO package on petascale systems. TurboTDDFT is a fundamental tool to investigate nanostructured materials and nanoclusters, whose optical properties are determined by their electronic excited states. Enabling of TurboTDDFT on petascale system will open up the possibility to comput...

Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn–Sham (KS) DFT. All the non-interacting free-energy functionals implem...

In this paper we discuss the development of a high performance climate modeling system as an example of the application of Grid based technology to climate modeling. The climate simulation system at Argonne currently includes a scientific modeling interface (Espresso) written in Java which incorporates Globus middleware to facilitate climate simulations on the Grid. The climate modeling system ...

While giant saturation magnetization has been observed in α″–Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Several recent studies have investigated the effect of substitution to improve properties and/or stability; among these, Fe with V or Cu shown promise. We thus compare such alloys some more detail using first-principles electronic-structure calculatio...

The unprecedented fast increase in power conversion efficiency seen photovoltaic devices based onhybrid halide perovskites have drawn significant research interests. Recent researches this area focused on finding different with better properties, especially stability. Atomistic simulations density functional theory were performed order to investigate the electronic properties of MAPbIPm-3m usin...

Utilizing the Quantum Espresso Package and plane wave pseudopotential approach, electrical magnetic characteristics of Half Heusler alloy NiCrSi have been investigated.Ultrasoft pseudo-potential is used for this calculation. Through our calculation, it was revealed that a half-metallic ferromagnet in nature with bandgap 0.81eV an effective moment 2µB respectively. The origin gap mainly due to c...

In 2001, Mauri and Pickard introduced the gauge including projected augmented wave (GIPAW) method that enabled for the first time the calculation of all-electron NMR parameters in solids, i.e. accounting for periodic boundary conditions. The GIPAW method roots in the plane wave pseudopotential formalism of the density functional theory (DFT), and avoids the use of the cluster approximation. Thi...

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...