Sparse approximate matrix-matrix multiplication for density matrix purification with error control

• We propose an accelerated density matrix purification scheme with error control. The method makes use of the scale-and-fold acceleration technique and screening of submatrix products in the block-sparse matrix-matrix multiplies to reduce the computational cost. An error bound and a parameter sweep are combined to select a threshold value for the screening, such that the error can be controlled. We evaluate the performance of the method in comparison to purification without acceleration and without submatrix product screening.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Nyckelord

Electronic structure calculations

Density matrix methods

Error control

Sparse matrices

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