A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org
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Abstract
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.
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