Diptarka Hait

9PUBLICATIONS
137CO-AUTHORS
Theoretical quantum chemistryCondensed matter modelling and density functional theorySurface properties of condensed matterIntegrable systems (classical and quantum)
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Publications (9)

|Sep 02, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng

|Jul 09, 2021
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

|Jul 09, 2021
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition.

James Shee, Matthias Loipersberger, Diptarka Hait

|Feb 20, 2021
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

|Oct 09, 2020
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

|Mar 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2.

Diptarka Hait, Adam Rettig, Martin Head-Gordon

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Frequent Collaborators

7 joint publications

Martin Head-Gordon

2 joint publications

Adam Rettig

2 joint publications

Joonho Lee

1 joint publications

Eric A Haugen