151 citations · 199 across the 2 of their papers we have counts for
4 papers
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Diptarka Hait, Eric A. Haugen, Zheyue Yang +3
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on…
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining sub eV Error from a Restricted Open-Shell Kohn-Sham Approach
Diptarka Hait, Martin Head-Gordon
We present the use of the recently developed Square Gradient Minimization (SGM) algorithm for excited state orbital optimization, to obtain spin-pure Restricted Open-Shell Kohn-Sha…
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
Diptarka Hait, Martin Head-Gordon
We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Squ…
Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used clas…