22 lines
666 B
Plaintext
22 lines
666 B
Plaintext
Each of the directories shows how to use LAMMPS in tandem with a
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specific quantum code
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LATTE = semi-empirical tight-binding code from LANL
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https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
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https://github.com/lanl/LATTE
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To be added later (as of Aug 2022):
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Quantum Espresso (QE) = DFT code for materials modeling
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https://www.quantum-espresso.org/
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DFT-FE = real-space DFT code from U Michigan
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https://github.com/dftfeDevelopers/dftfe
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INQ = DFT code from LLNL
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https://github.com/LLNL/inq
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NWChem = computational chemistry code from PNNL
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focus here is on DFT portion of NWChem
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https://www.nwchem-sw.org
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