Golokesh Santra

activity

20192024

most citedEmpirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT

223 citations · 603 across the 16 of their papers we have counts for

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Showing 2023Show all

2 papers · 1 filter

physics.chem-ph2023★ 3 cited

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H $_{2}$ O) $_{6}$ and (H $_{2}$ O) $_{20}$ as a case study

Golokesh Santra, Margarita Shepelenko, Emmanouil Semidalas +1

Benchmark calculations on noncovalent interactions typically exclude correlation effects beyond valence CCSD(T) owing to their steep computational cost scaling. In this work, we co…

physics.chem-ph2023★ 25 cited

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Axel D. Becke, Golokesh Santra, Jan M. L. Martin

In two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory wi…

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H2​O)6​ and (H2​O)20​ as a case study

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Is valence CCSD(T) enough for the binding of water clusters? The isomers of (H $_{2}$ O) $_{6}$ and (H $_{2}$ O) $_{20}$ as a case study