ArticleThe journal of physical chemistry letters2023
Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Green's Function Perspective on the Nonlinear Density Response of Quantum Many-Body Systems.Journal of statistical physics · 2025Article
- X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain.Scientific reports · 2024Article
- Ultrafast Heating-Induced Suppression ofACS omega · 2024Article
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5 authors.
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Abstract
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree-Fock functional, the exchange-only PBE, and the correlation-only PBE. This decomposition is combined with exact data for the static XC kernel of the uniform electron gas and an Airy gas model within a subsystem functional approach. This gives us a tool for the non-empirical choice of the mixing coefficient under ambient and extreme conditions. Our analysis provides physical insights into the effect of the variation of the mixing coefficient in hybrid functionals, which is of immense practical value. The presented approach is general and can be used for other types of functionals like screened hybrids.
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