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Readable research linked to original sources
Browse normalized, publication-ready research with direct links to its evidence and source.
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Readable research linked to original sources
Browse normalized, publication-ready research with direct links to its evidence and source.
3 articles
Newest firstWe introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov subspace methods, which can find low-lying eigenstates and simulate quantum time evolution while avoiding local minima and maintaining high accuracy. In our approach, the molecula…
Open article record in new tab ↗We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes (tijkabc). Through our method, we can reduce the scaling of the (T) energy from the traditional O(N7) to a more modest O(N5). We also discuss implementation details to aid future research, development, and soft…
Open article record in new tab ↗We employ our recently introduced tensor-hypercontracted (THC) second-order Møller-Plesset perturbation theory (MP2) method [Bangerter, F. H., Glasbrenner, M., Ochsenfeld, C. J. Chem. Theory Comput. 2021, 17, 211-221] for the computation of hyperfine coupling constants (HFCCs). The implementation leverages the tensor structure of the THC factorized electron repulsion integrals for an efficient formation of the int…
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