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

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

2004-09-17

arxiv.org/abs/cond-mat/0409451v2

Journal of Physics and Chemistry of Solids 66, 1128 (2005).

Physics

Condensed Matter

Materials Science

Submitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 2004

Scientific paper

10.1016/j.jpcs.2005.02.009

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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