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Topic Title: Quantum-Espresso
Topic Summary: DEmocritos MOdeling Center for Research in aTOmistic Simulation, INFM. DFT, plane waves, & pseudopotentials (GNU GPL)
Created On: 2/7/2007 6:00 PM

 2/7/2007 6:00 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is an integrated suite of computer codes, electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). The package includes PWscf and CP Plane-Wave basis set and pseudopotentials plus a Graphical User Interface for PWscf, a program for atomic calculations and generation of pseudopotentials, and an Input-Output Toolkit. Quantum-ESPRESSO runs on Unix machines. It is freely available to researchers around the world under the terms of the GNU General Public License.

Citation: "SCIENTIFIC SOFTWARE:Electronic-structure codes:Quantum-ESPRESSO," DEmocritos MOdeling Center for Research in aTOmistic Simulation, INFM. September 11, 2007.

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