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Showing 1 to 1 of 1 for “"incomplete-basis-set correction"”.
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Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method
… calculation – by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our …