Skip to content

Quantum ESPRESSO

Quantum ESPRESSO (QE, also referred to as "espresso" in our platform) 1 2 is a software suite for ab-initio quantum methods performing general electronic-structure calculations and materials modeling. It is distributed for free under the GNU General Public License. Quantum ESPRESSO is based on Density Functional Theory, plane wave basis sets and pseudopotentials (both norm-conserving and ultrasoft).

Supported Versions

We support 5.2.1, 5.4.0, 6.0.0, and 6.3.0 versions of Quantum ESPRESSO.

Components

We introduce the different components which are part of the Quantum ESPRESSO software distribution in this page.

Compute Parameters

We explain which compute parameters are specific to Quantum ESPRESSO here.

Data

The structured representation for Quantum ESPRESSO, and for its specific compute parameters, is explained in this page.