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Nonempirical Time-Dependent Density Functional Theory Framework for Nonlocal Exchange--Correlation Potentials

Moldabekov, Zhandos A. et al.
arXiv (All) · Papers
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chemical-physicsmaterials-science
Advanced, orbital-dependent exchange--correlation (XC) functionals can significantly improve the description of electronic structural properties, but they substantially worsen spectral properties that are computed within standard linear-response time-dependent density functional theory frameworks. T
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