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Top 2 electronic-structure-calculations open source projects

Domain specific library for electronic structure calculations

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C++python fortran CMake Cuda c gpu mpi cuda density-functional-theory rocm electronic-structure-calculations pseudopotential planewave full-potential lapw

QUICK: A GPU-enabled ab intio quantum chemistry software package

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c fortran Cuda basic C++CMake chemistry gpu parallel-computing cuda density-functional-theory computational-chemistry gpu-acceleration quantum-chemistry hartree-fock electronic-structure-calculations

1-2 of 2 electronic-structure-calculations projects