151 citations · 435 across the 22 of their papers we have counts for
5 papers · 2 filters
Too big, too small or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems
Diptarka Hait, Yu Hsuan Liang, Martin Head-Gordon
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of mo…
Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals
Adam Rettig, Diptarka Hait, Luke W. Bertels +1
The practical utility of Møller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularize…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
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…