Interactive modeling of materials with density functional theory using the Quantum ESPRESSO interface within the MIT Atomic Scale Modeling Toolkit

Presenter

Enrique Guerrero, Ph.D., University of California, Merced

Date and Time

October 26, 2022; 12:00 - 1:00 PM EDT

Abstract

We will explore the Quantum ESPRESSO interface within the MIT Atomic-Scale Modeling Toolkit with interactive examples. We will review the basics of density functional theory and then focus on the tool’s capabilities. This module has been used to aid in teaching condensed matter physics and could be reasonably 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 to be simple, allowing easy-to-follow instructions to be written for students to compute. We will study examples of computing the kinetic energy cutoff, structural relaxation, Young’s modulus, electronic band structure, and Raman spectroscopy of MoS₂, Si, and C systems. The tool can be used to compute some physical properties of materials by atomic-scale modeling and data is displayed live or could be plotted externally. 

Presenter Bio:

Dr. Enrique Guerrero is a developer of the MIT Atomic Scale Modeling Toolkit since 2021 and has an expertise in computational physics. He received his B.S. in Physics with a focus on Astronomy at Humboldt State University (now Cal Poly Humboldt) in 2015 and earned his Physics M.S. and Ph.D. the University of California, Merced in 2022. His work on applying mixed computational methods to study the 2D material MoS₂ and the amorphous material a-Si is scheduled to be released February 2023. This work uses classical Monte Carlo methods and first principles density functional theory methods that underly the MIT Atomic-Scale Modeling Toolkit’s ESPRESSO module. Dr. Guerrero has recently focused on pedagogy and is currently searching for a physics faculty position. 

We hope to see you there!