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Calculation of valence electron momentum densities using the projector augmented-wave method

I. Makkonen·M. Hakala·M. J. Puska
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Abstract

We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H_2O)_2) systems agree well with experiments and computational results obtained with other band-structure and basis set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with other basis set schemes and previous all-electron calculations.

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I. Makkonen, M. Hakala, M. J. Puska. 2004-12-13. Calculation of valence electron momentum densities using the projector augmented-wave method. https://doi.org/10.1016/j.jpcs.2005.02.009

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