28 lines
807 B
Plaintext
28 lines
807 B
Plaintext
Each directory shows how to use LAMMPS in tandem with a specific
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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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NWChem = computational chemistry code from PNNL
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focus here is on DFT portion of NWChem = PWDFT library
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https://www.nwchem-sw.org
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PySCF = quantum chemistry code from Caltech
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https://pyscf.org/index.html
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-----------------------------------------------------
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To be added later (as of March 2023):
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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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