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We have developed an efficient computational scheme utilizing the real-spacefinite-difference formalism and the projector augmented-wave (PAW) method toperform precise first-principles electronic-structure simulations based on thedensity functional theory for systems containing transition metals with amodest computational effort. By combining the advantages of the time-savingdouble-grid technique and the Fourier filtering procedure for the projectors ofpseudopotentials, we can overcome the egg box effect in the computations evenfor first-row elements and transition metals, which is a problem of thereal-space finite-difference formalism. In order to demonstrate the potentialpower in terms of precision and applicability of the present scheme, we havecarried out simulations to examine several bulk properties and structuralenergy differences between different bulk phases of transition metals, and haveobtained excellent agreement with the results of other precise first-principlesmethods such as a plane wave based PAW method and an all-electronfull-potential linearized augmented plane wave (FLAPW) method.

Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals