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All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
arXiv:2605.31571v1 Announce Type: new Abstract: The fully self-consistent $GW$ (sc$GW$) approximation provides a Green's-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compared to high-level wavefunction methods. Here, we present an all-electron sc$GW$ study of uranium-containing diatomics (UC, UN, UO, and UF), incorporating relativistic effects through the exact two-component (X2C) formalism. We evaluate adiabatic ionization energies as...