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physics.chem-ph2019★ 82 cited
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…
physics.chem-ph2019
Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model
Xiaojie Wu, Zhi-Hao Cui, Yu Tong +3
Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization o…
physics.chem-ph2012★ 45 cited
Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules
Christian B. Mendl, Lin Lin
The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong intera…