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

TL;DR

This paper introduces a method to calculate valence electron momentum densities using the projector augmented-wave (PAW) approach within density-functional theory, demonstrating accurate results across various systems.

Contribution

The study shows that the PAW method effectively computes valence electron Compton profiles, matching experimental data and outperforming other basis set schemes in high-momentum accuracy.

Findings

PAW accurately reproduces experimental Compton profiles

High-momentum Fourier components are well described by PAW

Results agree with other computational methods and experiments

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.