Hybrid quantum-classical method for simulating high-temperature dynamics of nuclear spins in solids

Grigory A. Starkov, Boris V. Fine

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)

    Abstract

    First-principles calculations of high-temperature spin dynamics in solids in the context of nuclear magnetic resonance (NMR) are a long-standing problem, whose conclusive solution can significantly advance the applications of NMR as a diagnostic tool for material properties. In this work, we propose a hybrid quantum-classical method for computing NMR free induction decay(FID) for spin-1/2 lattices. The method is based on the simulations of a finite cluster of spins 1/2 coupled to an environment of interacting classical spins via a correlation-preserving scheme. Such simulations are shown to lead to accurate FID predictions for one-, two-, and three-dimensional lattices with a broad variety of interactions. The accuracy of these predictions can be efficiently estimated by varying the size of quantum clusters used in the simulations.

    Original languageEnglish
    Article number214421
    JournalPhysical Review B
    Volume98
    Issue number21
    DOIs
    Publication statusPublished - 12 Dec 2018

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