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arxiv: 1112.0214 · v1 · pith:QBSJYD6O · submitted 2011-12-01 · cond-mat.str-el

Electronic structure of Pu and Am metals by self consistent relativistic GW

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classification cond-mat.str-el
keywords calculationsrelativisticeffectselectronicresultsapproximationscalculatedcalculation
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We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's time. We compare our GW results with the calculations using local density (LDA) and quasiparticle (QP) approximations and also with scalar-relativistic calculations. By comparing our calculated electronic structures with experimental data, we highlight the importance of both relativistic effects and effects of self-consistency in this GW calculation.

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