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first-principles-calculations
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7 search results found
Deeph Pack
⭐
161
Deep neural networks for density functional theory Hamiltonian.
Espresso
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77
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Disorder
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36
A code for generating irreducible site-occupancy configurations
Ecalj
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25
The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
Qe Ssp
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20
This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.
Xdeeph
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15
Extended DeepH (xDeepH) method for magnetic materials.
Qeraman
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8
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
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1-7 of 7 search results
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