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• W2334178854 abstract "We present ab initio Bethe-Salpeter equation (BSE) calculations of the ${L}_{2,3}$ edges of several insulating and metallic compounds containing Ca, V, Fe, Co, Ni, and Cu, spanning a range of 3$d$-electron occupations. Our approach includes the key ingredients of a unified treatment of both extended states and atomic multiplet effects, i.e., Bloch states, self-consistent crystal potentials, ground-state magnetism, $GW$ self-energy corrections, spin-orbit terms, and Coulomb interactions between the ${L}_{2}$ and ${L}_{3}$ levels. The method is implemented in the ocean package, which uses plane-wave pseudopotential wave functions as a basis, a projector-augmented-wave construction for the transition matrix elements, and a resolvent formalism for the BSE calculation. The results are in near quantitative agreement with experiment, including both fine structure at the edges and the nonstatistical ${L}_{3}$/${L}_{2}$ ratios observed for these systems. Approximations such as time-dependent density-functional theory are shown to be less accurate." @default.
• W2334178854 created "2016-06-24" @default.
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• W2334178854 date "2012-11-26" @default.
• W2334178854 modified "2023-09-27" @default.
• W2334178854 title "<i>Ab initio</i>Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>L</mml:mi></mml:math>-shell edges" @default.
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• W2334178854 doi "https://doi.org/10.1103/physrevb.86.195135" @default.
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