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Diptarka Hait
Diptarka Hait
Stanford Science Fellow, Department of Chemistry, Stanford University
Verified email at stanford.edu - Homepage
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Cited by
Year
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
5862021
How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values.
D Hait, M Head-Gordon
Journal of chemical theory and computation 14 (4), 1969-1981, 2018
2212018
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
NM Tubman, CD Freeman, DS Levine, D Hait, M Head-Gordon, ...
Journal of Chemical Theory and Computation 16 (4), 2139-2159, 2020
1322020
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
D Hait, M Head-Gordon
Journal of Chemical Theory and Computation 16 (3), 1699-1710, 2020
1302020
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
D Hait, M Head-Gordon
Physical Chemistry Chemical Physics 20 (30), 19800-19810, 2018
1202018
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ...
The Journal of Physical Chemistry Letters 11 (20), 8922-8929, 2020
1182020
Orbital optimized density functional theory for electronic excited states
D Hait, M Head-Gordon
The Journal of Physical Chemistry Letters 12 (19), 4517-4529, 2021
1052021
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon
Journal of Chemical Theory and Computation 16 (4), 2340-2354, 2020
1052020
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
D Hait, M Head-Gordon
The Journal of Physical Chemistry Letters 11 (3), 775-786, 2020
942020
Delocalization Errors in Density Functional Theory are Essentially Quadratic in Fractional Occupation Number
D Hait, M Head-Gordon
The journal of physical chemistry letters 9 (21), 6280-6288, 2018
882018
Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach
D Hait, T Zhu, DP McMahon, T Van Voorhis
Journal of chemical theory and computation 12 (7), 3353-3359, 2016
862016
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to …
J Liang, X Feng, D Hait, M Head-Gordon
Journal of chemical theory and computation 18 (6), 3460-3473, 2022
672022
Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware
K Klymko, C Mejuto-Zaera, SJ Cotton, F Wudarski, M Urbanek, D Hait, ...
PRX Quantum 3 (2), 020323, 2022
602022
Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
NM Tubman, C Mejuto-Zaera, JM Epstein, D Hait, DS Levine, W Huggins, ...
arXiv preprint arXiv:1809.05523, 2018
572018
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds
D Hait, NM Tubman, DS Levine, KB Whaley, M Head-Gordon
Journal of chemical theory and computation 15 (10), 5370-5385, 2019
542019
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
J Shee, M Loipersberger, D Hait, J Lee, M Head-Gordon
The Journal of chemical physics 154 (19), 2021
412021
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
D Hait, EA Haugen, Z Yang, KJ Oosterbaan, SR Leone, M Head-Gordon
The Journal of chemical physics 153 (13), 2020
412020
An efficient deterministic perturbation theory for selected configuration interaction methods
NM Tubman, DS Levine, D Hait, M Head-Gordon, KB Whaley
arXiv preprint arXiv:1808.02049, 2018
402018
Chemoenzymatic platform for synthesis of chiral organofluorines based on type II aldolases
J Fang, D Hait, M Head‐Gordon, MCY Chang
Angewandte Chemie International Edition 58 (34), 11841-11845, 2019
362019
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy
LA Cunha, D Hait, R Kang, Y Mao, M Head-Gordon
The Journal of Physical Chemistry Letters 13 (15), 3438-3449, 2022
342022
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