Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel

Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and moment...

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Veröffentlicht in:Physical review letters 2022-12, Vol.129 (24), p.246401-246401, Article 246401
Hauptverfasser: LeBlanc, James P F, Chen, Kun, Haule, Kristjan, Prokof'ev, Nikolay V, Tupitsyn, Igor S
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Sprache:eng
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Zusammenfassung:Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. We introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature response directly in the real frequency domain using a series of connected Feynman diagrams. The data for charge response at moderate electron density are used to extract the frequency dependence of the exchange-correlation kernel at finite momenta and temperature. These results are as important for development of the time-dependent density functional theory for materials dynamics as ground state energies are for the density functional theory.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.129.246401