168 citations · 380 across the 29 of their papers we have counts for
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Computing Exchange Coupling constants in Transition metal complexes with Tensor Product Selected Configuration Interaction
Arnab Bachhar, Nicholas J. Mayhall
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled -orbitals. We compare…
Restricted Open-shell cluster Mean-Field theory for Strongly Correlated Systems
Arnab Bachhar, Nicholas J. Mayhall
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jiménez-Hoyos and Scuseria to reduce the cost of modeling strongly cor…
Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
Nicole M. Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in…
Generalization of the tensor product selected CI method for molecular excited states
Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall
In a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product S…
New Local Explorations of the Unitary Coupled Cluster Energy Landscape
Harper R. Grimsley, Nicholas J. Mayhall
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ansätz…
Coupled electron pair-type approximations for tensor product state wavefunctions
Vibin Abraham, Nicholas J. Mayhall
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence t…