Effects of finite-temperature quasiparticle self-energy corrections to x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approximation up to temperatures T of order the Fermi temperature. To facilitate the calculations, we parametrize the quasiparticle self-energy using low-order polynomial fits. We show that temperature-driven decrease in the electron lifetime substantially broadens the spectra in the near-edge region with increasing T . However, the quasiparticle shift is most strongly modified near the onset of plasmon excitations.
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical problems remain. For context, we provide an outline of the basic structure of DFT, then pose several questions regarding both its time-independent and time-dependent forms. Progress on any of these would aid in development of better approximate functionals and in interpretation.
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