GW quasiparticle calculations with spin-orbit coupling for the light actinides

Abstract

We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of Np, U, and Pu using a one-shot GW approximation that includes spin-orbit coupling within a full potential LAPW framework. We also present RPA screened effective Coulomb interactions for the f-electron orbitals for different lattice constants, and show that there is an increased contribution from electron-electron correlation in these systems for expanded lattices. We find a significant amount of electronic correlation in these highly localized electronic systems.

Accepted and to appear in Phys. Rev. B

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• Optical Properties of Organometallic Perovskite: An ab initio Study using Relativistic GW Correction and Bethe-Salpeter Equation
• Nature of the 5$f$ electronic structure of plutonium
• Relativistic correction scheme for core-level binding energies from $GW$
• Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems
• All electron GW with linearized augmented plane waves for metals and semiconductors