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

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dc.creatorMakkonen, I.
dc.creatorHakala, M.
dc.creatorPuska, M. J.
dc.date2004-09-17
dc.date2004-12-13
dc.date.accessioned2026-07-07T03:00:52Z
dc.date.available2026-07-07T03:00:52Z
dc.descriptionWe 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.
dc.descriptionSubmitted to Journal of Physics and Chemistry of Solids on September 17 2004. Revised version submitted on December 13 2004
dc.identifierhttps://arxiv.org/abs/cond-mat/0409451
dc.identifierhttp://arxiv.org/abs/cond-mat/0409451
dc.identifierJournal of Physics and Chemistry of Solids 66, 1128 (2005).
dc.identifierdoi:10.1016/j.jpcs.2005.02.009
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/24887
dc.subjectMaterials Science
dc.titleCalculation of valence electron momentum densities using the projector augmented-wave method
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