DFT calculations with Quantum ESPRESSO

By Janam Jhaveri1; Ravi Pramod Kumar Vedula1; Alejandro Strachan1; Benjamin P Haley1

1. Purdue University

DFT calculations of molecules and solids

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Version 2.10.1 - published on 14 Aug 2023

doi:10.21981/1RT6-BB82 cite this

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This tool enables nanoHUB users to run quantum ESPRESSO, a powerful electronic structure code. Users can perform total energy calculations, energy minimization to predict structures, obtain the Kohn-Sham band structure of periodic systems as well as phonons. Version 2 includes: - Energy evolution plots - SCF output - Cell and force relax - Output of Stress and forces - Simultaneous bandstructure and phonon calculations

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Quantum ESPRESSO: http://www.pwscf.org/ ""Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW)."


Graphical user interface development: Janam Jhaveri and Ravi Vedula Graphical user interface design: Alejandro Strachan, Ben Haley, Janam Jahveri, and Ravi Vedula Simulation engine: "Quantum ESPRESSO is an initiative of the DEMOCRITOS National Simulation Center(Trieste) and SISSA (Trieste), in collaboration with the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, Princeton University, the Massachusetts Institute of Technology, and Oxford University. Courses on modern electronic-structure theory with hands-on tutorials on the Quantum ESPRESSO codes are offered on a regular basis in developed as well as devoloping countries, in collaboration with the Abdus Salam International Centre for Theoretical Physics in Trieste." From: http://www.pwscf.org/project.php

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Researchers should cite this work as follows:

  • Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley (2023), "DFT calculations with Quantum ESPRESSO," https://nanohub.org/resources/dftqe. (DOI: 10.21981/1RT6-BB82).

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