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

2004/09/30 by Ilja Makkonen, I. Makkonen, M. Hakala +2
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Electron and X-Ray Spectroscopy Techniques #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.jpcs.2005.02.009

published as Journal of Physics and Chemistry of Solids 66, 1128 (2005). · Submitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 2004

arxiv created 2004/12/13 · openalex publication_date 2005/04/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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 ((H₂O)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.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Electronic structure of solids

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