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arXiv · 0903.4887

Ground State Properties of Simple Elements from GW Calculations

Andrey Kutepov·Sergey Yu. Savrasov·Gabriel Kotliar
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Abstract

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear augmented plane wave (FLAPW) method at each iteration of a self-consistent cycle. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground state properties calculated for Na, Al, and Si compare well with experimental data.

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Andrey Kutepov, Sergey Yu. Savrasov, Gabriel Kotliar. 2009-03-27. Ground State Properties of Simple Elements from GW Calculations. https://doi.org/10.1103/physrevb.80.041103

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