An efficient preconditioning scheme for plane-wave-based electronic structure calculations

We propose a preconditioning scheme for diagonalizing large Hamiltonian matrices arising in first-principles plane-wave pseudopotential calculations. The new scheme is based on the Neumann expansion for the inverse, shifted Hamiltonian from which only a nonlocal part is omitted. The preconditioner is applied to a gradient vector using the fast Fourier transformation technique. In the framework of the Davidson-type diagonalization algorithm, we have found the present preconditioning scheme to be more efficient than widely accepted diagonal scaling methods.

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