First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium and related metals
Preprint 2021 en
Authors
AK
Aaron D. Kaplan
NN
Niraj K. Nepal
AR
Adrienn Ruzsinszky
Abstract
1 min read
We propose a spatially and temporally nonlocal exchange-correlation (xc) kernel for the spin-unpolarized fluid phase of ground-state jellium, for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact xc kernel, to accurately describe the correlation energies of bulk jellium, and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities. All exact constraints satisfied by the recent MCP07 kernel [A. Ruzsinszky, et al., Phys. Rev. B 101, 245135 (2020)] are maintained in the new tightly-constrained 2021 (TC21) kernel, while others are added.
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