Exchange kernel fxh (q,ω) of electron liquid from the variational principle of McLachlan

Vladimir U. Nazarov*, Vyacheslav M. Silkin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

By minimizing, in the L2 norm, the difference between the left- and the right-hand sides of the time-dependent Schrödinger equation, the variational principle of McLachlan (McLVP) [A. McLachlan, Mol. Phys. 8, 39 (1964)0026-897610.1080/00268976400100041] provides a powerful tool for the generation of equations of motion. If the trial wave function is the Slater determinant, McLVP produces a temporally and spatially nonlocal exchange potential [V. U. Nazarov, Phys. Rev. B 87, 165125 (2013)10.1103/PhysRevB.87.165125]. We study the performance of the corresponding wave-vector and frequency-dependent exchange kernel fxh(q,ω) of the homogeneous electron liquid. While the McLVP-based fxh(q,ω) lacks correlations by construction, we find that it accurately accounts for exchange, reproducing features in the quantum Monte Carlo data, which the known constraint-based kernels miss. We argue that the complementary use of the McLVP- and the constraint-based exchange-correlation kernels will enhance the performance of the linear-response time-dependent density functional theory of the electron liquid.

Original languageEnglish
Article number104310
JournalPhysical Review B
Volume110
Issue number10
DOIs
StatePublished - 1 Sep 2024

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