151 citations · 435 across the 22 of their papers we have counts for
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Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
Leonardo A. Cunha, Diptarka Hait, Richard Kang +2
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact…
Exploring Spin Symmetry-Breaking Effects for Static Field Ionization of Atoms: Is There an Analog to the Coulson-Fischer Point in Bond Dissociation?
Leonardo A. Cunha, Joonho Lee, Diptarka Hait +2
Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed cons…
Orbital Optimized Density Functional Theory for Electronic Excited States
Diptarka Hait, Martin Head-Gordon
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic chara…