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Quantum ESPRESSO with the MIT Atomic Scale Toolkit
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Overview
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Previously…
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Resources for introduction to density functional theory
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DFT with Quantum ESPRESSO
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Example density functional theory computations for diamond silicon
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MIT Stomic-Scale Modeling Toolkit
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I. Introduction
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II. Getting Started
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III. Explore input and output interfaces
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IV. Example: Silicon Wavefunction Kinetic Energy Cutoff
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V. Example: Silicon Bulk Modulus
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VI. Example: Silicon Density of States and Band Structure
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VII. Example: Silicon Phonon Frequencies an Raman Intensities
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Quantum Espresso Tutorials
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Input File Description
Description:
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

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#Science #Physics #Quantum Mechanics #Quantum Chemistry #Density Functional Theory #Computational Physics #Chemistry #Analytical Chemistry #Spectroscopy #Raman Spectroscopy #Solid-State Physics #Phonons #Quantum Physics #Quantum ESPRESSO
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Quantum ESPRESSO with the MIT Atomic Scale Toolkit