An enriched finite element basis with orthogonalized atom-centered functions achieves 5-9x speedup and 4-5x memory reduction in pseudopotential DFT calculations up to 39,083 electrons.
Subsequently, the Chebyshev subspace can be evaluated as Vout = ( ˜ME)− 1 ˜Zm + VinΛ
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Large-scale pseudopotential density functional theory calculations using orthogonalized enriched finite element basis
An enriched finite element basis with orthogonalized atom-centered functions achieves 5-9x speedup and 4-5x memory reduction in pseudopotential DFT calculations up to 39,083 electrons.