16 citations · 34 across the 6 of their papers we have counts for
7 papers
A note on the accuracy of spin-densities from Kohn-Sham Density Functional Theory
Rodrigo A. Mendes, Zachary W. Windom, Ajith Perera +2
Quantifying the magnetic properties of open-shell molecules is a common task in chemistry and is increasingly performed in silico using Kohn-Sham density functional theory (KS-DFT)…
On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C coefficients
Rodrigo A. Mendes, Peter R. Franke, Ajith Perera +1
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we…
An "ultimate" coupled cluster method based entirely on
Zachary W. Windom, Ajith Perera, Rodney J. Bartlett
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable…
An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene
Zachary W. Windom, AV Lam, Ajith Perera +1
Frozen natural orbitals (FNOs) are used to augment IP/EA-EOM-CCSD calculations targeting the band gap of trans-polyacetylene and polyacene. We show the resulting electron affinitie…
A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory
Varun Rishi, Ajith Perera, Rodney J. Bartlett
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018…
Predictive coupled-cluster isomer orderings for some SiC () clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks
Jason N. Byrd, Jesse J. Lutz, Yifan Jin +7
The accurate determination of the preferred isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…