41 citations · 124 across the 10 of their papers we have counts for
10 papers
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
Lingyao Zhang, Musen Li, Nisha Metha +3
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substitut…
Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding
Nisha Mehta, Jan M. L. Martin
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n1)d and (n$-…
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
Nisha Mehta, Jan M. L. Martin
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{Chem…
The importance of tight basis functions for heavy p-block oxides and halides: a parallel with tight functions in the second row
Nisha Mehta, Jan M. L. Martin
It is well-known that both wavefunction ab initio and DFT calculations on second-row compounds exhibit anomalously slow basis set convergence unless the basis sets are augmented wi…
Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?
Nisha Mehta, Golokesh Santra, Jan M. L. Martin
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B…
S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster Methods
Golokesh Santra, Emmanouil Semidalas, Nisha Mehta +2
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)…
Reduced-scaling double hybrid DFT with rapid basis set convergence through localized pair natural orbital F12
Nisha Mehta, Jan M. L. Martin
Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density fun…
Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 database
Nisha Mehta, Jan M. L. Martin
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{ö}rling 2nd order…
MP2-F12 basis set convergence near the complete basis set limit: are functions sufficient?
Nisha Mehta, Jan M. L. Martin
We have investigated the title question for the W4-08 thermochemical benchmark using partial-wave truncations of a large reference (REF) basis set, as well as for standard F12-opti…
The S66 Noncovalent Interaction Benchmark Re-examined: Composite Localized Coupled Cluster Approaches
Emmanouil Semidalas, Golokesh Santra, Nisha Mehta +1
The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/m…