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Diptarka Hait

SLAC National Accelerator Laboratory(US)Flatiron Health (United States)(US)Flatiron InstituteColumbia University(US)Stanford University(US)

Publications by Year

Research Areas

Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science, Photochemistry and Electron Transfer Studies, Catalysis and Oxidation Reactions

Most-Cited Works

→ Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package(2021)1,279 cited
→ How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values(2018)291 cited
→ 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(2020)199 cited
→ Orbital Optimized Density Functional Theory for Electronic Excited States(2021)197 cited
→ Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method(2020)190 cited
→ CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method(2020)159 cited

→ The Ground State Electronic Energy of Benzene(2020)148 cited

→ 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(2020)139 cited

→ How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry(2018)135 cited

→ Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number(2018)122 cited