Ground State Properties of Simple Elements from GW Calculations

Details Ground State Properties of Simple Elements from GW Calculations Ground State Properties of Simple Elements from GW Calculations

2009-03-27

arxiv.org/abs/0903.4887v1

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3figures

Scientific paper

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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