454 citations · 3.6k across the 53 of their papers we have counts for
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Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C, C, and C Fullerenes
Joonho Lee, Martin Head-Gordon
We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C, C, and C in order to characterize the nature of el…
Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
Joonho Lee, William J. Huggins, Martin Head-Gordon +1
We introduce a unitary coupled-cluster (UCC) ansatz termed -UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and system…
Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environment
Joonho Lee, Donghyun Lee, Aleksey Kocherzhenko +4
We present molecular mechanics {and spectroscopic} calculations on prototype artificial light harvesting systems consisting of chromophores attached to a tobacco mosaic virus (TMV)…
Regularized Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory: A Reliable Fifth-Order Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
Joonho Lee, Martin Head-Gordon
We derive and assess two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller-Plesset perturbation theory (MP2). In particu…
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet
Joonho Lee, David W. Small, Martin Head-Gordon
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated syste…