29 citations · 71 across the 5 of their papers we have counts for
3 papers · 1 filter
KS-pies: Kohn-Sham Inversion Toolkit
Seungsoo Nam, Ryan J. McCarty, Hansol Park +1
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating function…
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
Ryan J. McCarty, Dennis Perchak, Ryan Pederson +4
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calcu…
Blind Source Separation for NMR Spectra with Negative Intensity
Ryan J. McCarty, Nimish Ronghe, Mandy Woo +1
NMR spectral datasets, especially in systems with limited samples, can be difficult to interpret if they contain multiple chemical components (phases, polymorphs, molecules, crysta…