Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
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Updated
Nov 4, 2024 - Jupyter Notebook
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Full public release of large scale and linear scaling DFT code CONQUEST
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
Visualization and building tool for electronic structure calculations
An implementation of Slater-Koster type tight-binding models.
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Monte Carlo (MC) and Molecular Dynamics (MD) simulations for materials modeling. MSE563
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