13 citations · 21 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)…
Analysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
Zachary W. Windom, Daniel Claudino
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations…
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…