57 citations · 314 across the 23 of their papers we have counts for
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Can Machine Learning Potentials Be More Accurate Than the Methods They Are Trained On?
Pavlo O. Dral, Yi-Fan Hou, Yuxinxin Chen +4
Although machine learning potentials (MLPs) generalize across configurational and chemical compound spaces, their accuracy is commonly believed to be limited by their training meth…
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…
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
Lucian A. Constantin, Subrata Jana, Szymon Śmiga +1
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-inte…