electronic-structure

Open-source projects categorized as electronic-structure
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Language: + C++ + Julia + Jupyter Notebook
Topics: quantum-chemistry materials-science C++ density-functional-theory Cuda
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Top 4 electronic-structure Open-Source Projects

  • DFTK.jl

    Density-functional toolkit

  • qmcpack

    Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

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  • KKR

    Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

    • Project mention: Creative block si harababura din open source | /r/programare | 2023-06-22

  • Quantum_Espresso_Colab

    This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

    • Project mention: Quantum Espresso on Google Colaboratory (Colab) | /r/MaterialsScience | 2023-06-10

    I'd like to share an example Colab notebook to show how to use atomistic modeling software Quantum Espresso (QE) on Google Colaboratory.

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

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Index

What are some of the best open-source electronic-structure projects? This list will help you:

Project Stars
1 DFTK.jl 401
2 qmcpack 282
3 KKR 18
4 Quantum_Espresso_Colab 6

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