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20172026
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 · 435 across the 22 of their papers we have counts for

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Showing 2018 · physics.chem-phShow all

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physics.chem-ph2018

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H

Diptarka Hait, Adam Rettig, Martin Head-Gordon

Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of sig…

physics.chem-ph2018

Delocalization errors in density functional theory are essentially quadratic in fractional occupation number

Diptarka Hait, Martin Head-Gordon

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation…

physics.chem-ph2018

xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Diptarka Hait, Martin Head-Gordon

Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from un…