82 citations · 228 across the 4 of their papers we have counts for
4 papers
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…
Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized Møller-Plesset Perturbation Theory
Joonho Lee, Martin Head-Gordon
We present a comprehensive study of two single-reference approaches to singlet biradicaloids. These two approaches are based on the recently developed regularized orbital-optimized…
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…