454 citations · 3.6k across the 53 of their papers we have counts for
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Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory
Joonho Lee, Lin Lin, Martin Head-Gordon
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to ach…
Making Many-Body Interactions Nearly Pairwise Additive: The Polarized Many-Body Expansion Approach
Srimukh Prasad Veccham, Joonho Lee, Martin Head-Gordon
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. Howe…
Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
Joonho Lee, David W. Small, Martin Head-Gordon
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core…
A Non-Orthogonal Variational Quantum Eigensolver
William J. Huggins, Joonho Lee, Unpil Baek +2
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to…
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions
Luke W. Bertels, Joonho Lee, Martin Head-Gordon
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theor…
An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions
Joonho Lee, Fionn D. Malone, Miguel A. Morales
We assess the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The c…