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arXiv · 1112.0214

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

A. Kutepov·K. Haule·S. Y. Savrasov·G. Kotliar
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Abstract

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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A. Kutepov, K. Haule, S. Y. Savrasov, G. Kotliar. 2011-12-01. Electronic structure of Pu and Am metals by self consistent relativistic GW. https://doi.org/10.1103/physrevb.85.155129

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