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nwchemex

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ebylaska / PWDFT

Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

dft density-functional-theory nwchem computational-chemistry high-performance-computing quantum-chemistry ab-initio material-science mpi-cuda plane-wave electronic-structure-calculations pseudopotentials periodic-boundary-conditions first-principles-calculations kpoints plane-wave-density-functional-theory nwchemex

Updated Jun 26, 2026
Fortran

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