A theoretical research on highly-correlated electronic structure with electron-density fluctuation in solids

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A first-principles relativistic band theory to calculate electronic structures including charge-density fluctuation in solids has been proposed and its program code has been developed. The new full-potential band theory, which is designed with the electronic structure research on f-electron compounds in actinide series, is constructed from a linearized augmented-plane-wave method based on the Dirac relativistic equation.In pseudocharge region of the full-potential method, the charge-density fluctuation can be calculated within a STLS approximation, and accordingly the relativistic band structure is obtained with the corresponding effective potentials. The effectiveness and impact of the theory were confirmed from a comparison between recent angle-resolved photoemission spectra and the calculated band structure.