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Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces
Gabriel Chirchir, Aditi Singh, Yan Lukashevich +4
The optimized effective potential (OEP) method provides an exact framework for incorporating orbital-dependent exchange within Kohn-Sham (KS) density-functional theory (DFT). Its p…
Accurate starting points for one-shot and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionals
Aditi Singh, Subrata Jana, Szymon Śmiga
The accuracy of one-shot and Bethe-Salpeter equation (BSE) calculations depends strongly on the underlying starting-point eigensystem, which is commonly obtained from a me…
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Aditi Singh, Ram Dhari Pandey, Subrata Jana +3
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range char…
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Aditi Singh, Subrata Jana, Lucian A. Constantin +3
Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate app…