This document is a guide to the Quantum ESPRESSO application within the MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part of the nanoHUB seminar “Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit”. This module has been used to aid in teaching condensed matter physics and can be used as a pedagogical tool in a range of courses including density functional theory, materials physics, computational physics, or similar courses. The interface is built perhaps as a “black box” with a few windows. Simple inputs are transferred to Quantum ESPRESSO v6.1 and then outputs are parsed and displayed. Depending on the teacher’s plan, different inputs and outputs could be the focus of instruction.

Researchers should cite this work as follows:

• Enrique Guerrero (2022), "A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org," https://nanohub.org/resources/36702.

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1. band structure
2. chemistry
3. computational chemistry
4. computational science/engineering
5. condensed matter physics
6. density functional theory (DFT)
7. density of states
8. electronic structure
9. kinetic energy
10. material properties
11. materials science
12. MIT Atomic-Scale Modeling Toolkit
13. nanodiamond
14. Quantum ESPRESSO
15. Raman Spectroscopy
16. Yong's modulus