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Exact NMR simulation of protein-size spin systems using tensor train formalism

Savostyanov, DV and Dolgov, SV and Werner, JM and Kuprov, Ilya (2014) 'Exact NMR simulation of protein-size spin systems using tensor train formalism.' Physical Review B, 90 (8). 085139-. ISSN 1098-0121

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We introduce a new method, based on alternating optimization, for compact representation of spin Hamiltonians and solution of linear systems of algebraic equations in the tensor train format. We demonstrate the method's utility by simulating, without approximations, a 15N NMR spectrum of ubiquitin—a protein containing several hundred interacting nuclear spins. Existing simulation algorithms for the spin system and the NMR experiment in question either require significant approximations or scale exponentially with the spin system size. We compare the proposed method to the Spinach package that uses heuristic restricted state space techniques to achieve polynomial complexity scaling. When the spin system topology is close to a linear chain (e.g., for the backbone of a protein), the tensor train representation is more compact and can be computed faster than the sparse representation using restricted state spaces.

Item Type: Article
Additional Information: Accepted for publication in Phys Rev B
Uncontrolled Keywords: quant-ph; math.NA; physics.chem-ph; 15A69, 81T80, 82B28
Divisions: Faculty of Science and Health
Faculty of Science and Health > Mathematical Sciences, Department of
SWORD Depositor: Elements
Depositing User: Elements
Date Deposited: 05 Nov 2020 18:16
Last Modified: 18 Aug 2022 11:23

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