Explore interactive modeling of materials using density functional theory with the Quantum ESPRESSO interface in the MIT Atomic-Scale Modeling Toolkit in this comprehensive webinar. Learn about the basics of density functional theory and dive into practical examples, including computing kinetic energy cutoff, structural relaxation, Young's modulus, electronic band structure, and Raman spectroscopy for MoS2, Si, and C systems. Follow along with step-by-step instructions suitable for students in condensed matter physics, materials physics, and computational physics courses. Discover how to compute physical properties of materials through atomic-scale modeling and visualize data in real-time. Access additional resources, including a guide for example exercises and links to further tutorials on Quantum ESPRESSO.
Interactive Modeling of Materials with DFT Using Quantum ESPRESSO - MIT Atomic Scale Toolkit
Overview
Syllabus
Quantum ESPRESSO with the MIT Atomic Scale Toolkit
Overview
Previously…
Resources for introduction to density functional theory
DFT with Quantum ESPRESSO
Example density functional theory computations for diamond silicon
MIT Stomic-Scale Modeling Toolkit
I. Introduction
II. Getting Started
III. Explore input and output interfaces
IV. Example: Silicon Wavefunction Kinetic Energy Cutoff
V. Example: Silicon Bulk Modulus
VI. Example: Silicon Density of States and Band Structure
VII. Example: Silicon Phonon Frequencies an Raman Intensities
Quantum Espresso Tutorials
Input File Description
Taught by
nanohubtechtalks
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Hands-on: DFT in Practice - Advanced Quantum ESPRESSO Tutorial - Lecture 2
