Optimized orbital occupancy of transition metal in spinel Ni-Co oxides with heteroatom doping for Aprotic Li-O2 battery

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

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Projector augmented-wave method

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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