13 citations · 32 across the 8 of their papers we have counts for
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Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSD
Zachary W. Windom, Prince Kwao, Luke Bertels +3
Excited electronic states are difficult to accurately and tractably model, particularly those exhibiting multiexcitonic character. Scalable single-reference excited state methods t…
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…
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 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 new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
Zachary W. Windom, Daniel Claudino, Rodney J. Bartlett
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory…