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000052067 084__ $$2WoS$$aPhysics, Condensed Matter
000052067 1001_ $$0P:(DE-Juel1)VDB418$$aFriedrich, C.$$b0$$uFZJ
000052067 245__ $$aElimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
000052067 260__ $$aCollege Park, Md.$$bAPS$$c2006
000052067 300__ $$a045104
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000052067 520__ $$aThis paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved by including local orbitals that are defined as second and higher energy derivatives of solutions to the radial scalar-relativistic Dirac equation and thus constitute a natural extension of the LAPW basis set. Within this approach linearization errors can be eliminated, and the basis set becomes complete. While the exchange contribution to the self-energy is little affected by the increased basis-set flexibility, the correlation contribution benefits from the better description of the unoccupied states, as do the quasiparticle energies. The resulting band gaps remain relatively unaffected, however; for Si we find an increase of 0.03 eV.
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000052067 7001_ $$0P:(DE-Juel1)VDB20916$$aSchindlmayr, A.$$b1$$uFZJ
000052067 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b2$$uFZJ
000052067 7001_ $$0P:(DE-HGF)0$$aKotani, T.$$b3
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000052067 8567_ $$uhttp://hdl.handle.net/2128/1443$$uhttp://dx.doi.org/10.1103/PhysRevB.74.045104
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