Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

Abstract

Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2 The Journal of Chemical Physics 138, 124111 (2013) We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N 6 ) to O(N 5 ), with remarkably low error. Combined with a T 1 -transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation. © 2014 AIP Publishing LLC. [http://dx

Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches

“…Additional review of S66 by Riley et al 42 for MP2, SCS-MP2, and SCS-S66-MP2 [S66-trained SCS(MI)-MP2] considered local and explicitly correlated variations on MP2. While the present work also deals with MP2-F12-and CC-F12-based methods and incorporates density-fitting where available, many further promising algorithmic approaches to reducing the computational cost of CCSD(T) such as local, 43,44 fragment, 45,46 limited virtual orbital space, 47,48 domain-based pair-natural orbitals, 49 and tensor hypercontraction 50 are not touched upon.…”

Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III

“…[1][2][3] Quantitative molecular properties targeted for prediction pertain to almost all areas of chemistry and include molecular geometries, linear and nonlinear optical properties, excitation and ionization energies, electron affinities, nuclear magnetic resonance (NMR) parameters, and electron spin resonance (ESR) quantities, inter alia. Accordingly, advanced wavefunction-based, 1,2 density Fortunately, recent advancements in numerical algorithms, 35,36 parallel programming tools, 37 and computer architectures 38,39 have considerably expedited CC calculations. Among these efforts, the implementation of parallel CC codes has been an effective way to provide fast CC capabilities to treat large molecules.…”

Determination of Observation Weight to Calibrate Freeway Traffic Fundamental Diagram Using Weighted Least Square Method (WLSM)

“…WLSM has been widely used in many fields by researchers: e.g. Veraart et al used WLSM to estimate the diffusion MRI parameters [12]; Zhuang et al proposed an improved meshless Shephard and WLSM possessing the delta property [13]; Fang did a complete analysis of the WLSM problem considering fixed and random parameters [14]; Mahboub and Sharifi developed a WLSM with linear and quadratic constraints [15]; Ciucci adopted WLSM to revisit parameter identification in electrochemical impedance spectroscopy [16]; Wang et al used WLSM to make Multi-Gaussian fitting for pulse waveform [17]; Khatibinia et al assessed seismic reliability of RC structures including soil-structure interaction using WLSM [18]; Parrish et al used WLSM to analyse the acceleration of coupled cluster singles and doubles [19]; Stanley and Doucouliagos did WLSM meta-analysis for neither fixed nor random conditions [20]; and Einemo and So used WLSM for target localization in distributed MIMO radar [21].…”