2 citations · 2 across the 5 of their papers we have counts for
8 papers
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…
Toward the "platinum standard" of quantum chemistry on quantum computers: perturbative quadruple corrections in unitary coupled cluster theory
Zachary W. Windom, Luke Bertels, Daniel Claudino +1
We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order…
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…
Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry
James H. Thorpe, Zachary W. Windom, Rodney J. Bartlett +1
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemist…
An attractive way to correct for missing singles excitations in unitary coupled cluster doubles theory
Zachary W. Windom, Daniel Claudino, Rodney J. Bartlett
Coupled cluster methods based exclusively on double excitations are comparatively "cheap" and interesting model chemistries, as they are typically able to capture the bulk of the d…
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…