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Example density functional theory computations for diamond silicon
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Interactive Modeling of Materials with DFT Using Quantum ESPRESSO - MIT Atomic Scale Toolkit
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- 1 Quantum ESPRESSO with the MIT Atomic Scale Toolkit
- 2 Overview
- 3 Previously…
- 4 Resources for introduction to density functional theory
- 5 DFT with Quantum ESPRESSO
- 6 Example density functional theory computations for diamond silicon
- 7 MIT Stomic-Scale Modeling Toolkit
- 8 I. Introduction
- 9 II. Getting Started
- 10 III. Explore input and output interfaces
- 11 IV. Example: Silicon Wavefunction Kinetic Energy Cutoff
- 12 V. Example: Silicon Bulk Modulus
- 13 VI. Example: Silicon Density of States and Band Structure
- 14 VII. Example: Silicon Phonon Frequencies an Raman Intensities
- 15 Quantum Espresso Tutorials
- 16 Input File Description
