223 citations · 603 across the 16 of their papers we have counts for
6 papers · 1 filter
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…
Does GLPT2 Offer Any Actual Benefit Over Conventional HF-MP2 In the Context of Double-Hybrid Density Functionals?
Golokesh Santra, Jan M. L. Martin
While the inclusion of the nonlocal correlation in fifth rung "double hybrid" functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of…
An Exchange-Based Diagnostic for Static Correlation
Jan M. L. Martin, Golokesh Santra, Emmanouil Semidalas
We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density a…
Surprisingly Good Performance of XYG3 Family Functionals Using Scaled KS-MP3 Correlation
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
By adding a GLPT3 (third-order Görling-Levy perturbation theory, or KS-MP3) term E3 to the XYG7 form for a double hybrid, we are able to bring down WTMAD2 (weighted total mean abso…
Exploring Avenues Beyond Revised DSD Functionals: II. Random-Phase Approximation and scaled MP3 corrections
Golokesh Santra, Emmanouil Semidalas, Jan M. L. Martin
For revDSD double hybrids, the Görling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") corr…
Exploring Avenues Beyond Revised DSD Functionals: I. range separation, with xDSD as a special case
Golokesh Santra, Minsik Cho, Jan M. L. Martin
We have explored the use of range separation as a possible avenue for further improvement on our revDSD minimally empirical double hybrid functionals. Such DSD functionals encom…