most citedOrbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method

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physics.comp-ph2014★ 105 cited

Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method

J. Lehtomäki, I. Makkonen, M. A. Caro +2

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scali…