Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory

Lee, Joonho; Lin, Lin; Head-Gordon, Martin

doi:10.1021/acs.jctc.9b00820

Title: Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory

Journal Article · Tue Dec 03 00:00:00 EST 2019 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.9b00820· OSTI ID:1779232

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Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Div.
Univ. of California, Berkeley, CA (United States). Dept. of Mathematics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.

We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered quadrature grid. A single ISDF parameter c_ISDF controls the trade-off between accuracy and cost. In particular, c_ISDF sets the number of interpolation points used in THC, N_IP = c_ISDF × N_X with N_X being the number of auxiliary basis functions. In conjunction with the resolution-of-the-identity (RI) technique, we develop and investigate the THC-RI algorithms for cubic-scaling exact exchange for Hartree-Fock and range-separated hybrids (e.g., ωB97X-V) and quartic-scaling second- and third-order Møller-Plesset theory (MP2 and MP3). These algorithms were evaluated over the W4-11 thermochemistry (atomization energy) set and A24 noncovalent interaction benchmark set with standard Dunning basis sets (cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, and aug-cc-pVTZ). We demonstrate the convergence of THC-RI algorithms to numerically exact RI results using ISDF points. Based on these, we make recommendations on c_ISDF for each basis set and method. We also demonstrate the utility of THC-RI exact exchange and MP2 for larger systems such as water clusters and C₂₀. We stress that more challenges await in obtaining accurate and numerically stable THC factorization for wave function amplitudes as well as for the space spanned by virtual orbitals in large basis sets and implementing sparsity-aware THC-RI algorithms.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1779232

Journal Information:: Journal of Chemical Theory and Computation, Vol. 16, Issue 1; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations Dong, Kun; Hu, Wei; Lin, Lin Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b01113	journal	January 2018
Tensor-Structured Coupled Cluster Theory Schutski, Roman; Zhao, Jinmo; Henderson, Thomas M. arXiv https://doi.org/10.48550/arxiv.1708.02674	text	January 2017

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