ArticleJournal of chemical theory and computation2023
Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional Derivatives.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 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
- Article
- Analysing the dynamic structure of warm dense matter in the imaginary-time domain: theoretical models and simulations.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2023Article
- Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel.The journal of physical chemistry letters · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The electronic exchange─correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an external perturbation. In this work, we present a formally exact methodology for the computation of the system specific static XC kernel exclusively within the framework of density functional theory (DFT) and without employing functional derivatives─no external input apart from the usual XC-functional is required. We compare our new results with exact quantum Monte Carlo (QMC) data for the archetypical uniform electron gas model under both ambient and warm dense matter conditions. This gives us unprecedented insights into the performance of different XC functionals, and it has important implications for the development of new functionals that are designed for the application at extreme temperatures. In addition, we obtain new DFT results for the XC kernel of warm dense hydrogen as it occurs in fusion applications and astrophysical objects. The observed excellent agreement to the QMC reference data demonstrates that presented framework is capable to capture nontrivial effects such as XC-induced isotropy breaking in the density response of hydrogen at large wave numbers.
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Registered trials
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