activity
20182026
most citedHighly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining sub eV Error from a Restricted Open-Shell Kohn-Sham Approach

151 citations · 331 across the 17 of their papers we have counts for

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Showing 2019Show all

2 papers · 1 filter

physics.chem-ph2019

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…

physics.chem-ph2019

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…