Sentence examples for espresso package from inspiring English sources

The spin-polarized DFT calculations were performed by means of the Quantum ESPRESSO package [39] on (6,0) armchair BNT.

Ab initio density functional theoretical (DFT) calculations were carried out using Quantum Espresso package (http://www.quantum-espresso.org).

Our calculations based on dispersion-corrected density functional theory with the local density approximation were implemented in the PWSCF code of the QUANTUM ESPRESSO package.

In this study, the Sn, Li and Li-Ni doped ZnO nanosheet were studies using density functional theory implemented in Quantum espresso package.

The DFT simulations of our nanostructures are performed using the Quantum Espresso package [23], with a plane-wave (PW) basis set to expand the wavefunctions (WF) and norm-conserving pseudopotentials to describe the electron-ion interaction.

Since April 2016, version 4 of the EPW code is fully integrated in and distributed with the Quantum ESPRESSO package, and can be downloaded through QE-forge at http://qe-forge.org/gf/project/q-e.

In this work, density functional theory (DFT) is employed to perform ab initio calculations on the electronic and magnetic properties of monolayer MoS2 doped with impurities using the Quantum ESPRESSO software package [19].

The electronic properties of the GNS are investigated with and without various concentrations of phosphorus impurities in the various sites by using the first-principles of the density functional theory (DFT) method, which realized in Quantum Espresso packages.

Computations were done using the plane-wave-based Quantum-ESPRESSO package [8].

We performed first-principles density functional theory calculations using a Quantum-ESPRESSO package.

The choice is limited to cosmopolitan, mai tai and espresso martini, attractively packaged in plastic cocktail shakers.