17 citations · 17 across the 1 of their papers we have counts for
6 papers
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…
What types of chemical problems benefit from density-corrected DFT? A probe using an extensive and chemically diverse test suite
Golokesh Santra, Jan M. L. Martin
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent D…
Empirical Double-Hybrid Density Functional Theory: A 'Third Way' In Between WFT and DFT
Jan M. L. Martin, Golokesh Santra
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P.…
Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark
Golokesh Santra, Jan M. L. Martin
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMA…