Full public release of large scale and linear scaling DFT code CONQUEST
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Updated
May 23, 2024 - Fortran
Full public release of large scale and linear scaling DFT code CONQUEST
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
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.
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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