Inverse Hamiltonian design by automatic differentiation

نویسندگان

چکیده

An ultimate goal of materials science is to deliver with desired properties at will. In the theoretical study, a standard approach consists constructing Hamiltonian based on phenomenology or first principles, calculating physical observables, and improving through feedback. However, there also an that bypasses such cumbersome procedure, namely, obtain appropriate directly from properties. Solving inverse problem has potential reach qualitatively different but most research date been limited quantitative determination parameters within known models. Here, we present general framework enables design Hamiltonians by optimizing numerous using automatic differentiation. By applying it quantum anomalous Hall effect (AHE), show our can not only rediscover Haldane model automatically generate new exhibits six-times larger AHE. addition, application photovoltaic (PVE) gives optimal for electrons moving noncoplanar spin texture, which $\sim 900$~A/m$^2$ under solar radiation. This would accelerate exploration establishing unprecedented models principles beyond human intuition empirical rules.

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ژورنال

عنوان ژورنال: Communications physics

سال: 2023

ISSN: ['2399-3650']

DOI: https://doi.org/10.1038/s42005-023-01132-0