Yusuke Asano | Searcharxiv

arXiv2021

Towards Universal Neural Network Potential for Material Discovery Applicable to Arbitrary Combination of 45 Elements

Computational material discovery is under intense study owing to its ability to explore the vast space of chemical systems. Neural network potentials (NNPs) have been shown to be particularly effective in conducting atomistic simulations for such purposes. However, existing NNPs are generally designed for narrow target materials, making them unsuitable for broader applications in material discovery. To overcome this issue, we have developed a universal NNP called PreFerred Potential (PFP), which is able to handle any combination of 45 elements. Particular emphasis is placed on the datasets, which include a diverse set of virtual structures used to attain the universality. We demonstrated the applicability of PFP in selected domains: lithium diffusion in LiFeSO${}_4$F, molecular adsorption in metal-organic frameworks, an order-disorder transition of Cu-Au alloys, and material discovery for a Fischer-Tropsch catalyst. They showcase the power of PFP, and this technology provides a highly useful tool for material discovery.

cond-mat.mtrl-sci↗

arXiv2017

Heavy neutrino mixing in the T2HK, the T2HKK and an extension of the T2HK with a detector at Oki Islands

We study the discovery potential for the mixing of heavy isospin-singlet neutrinos in extensions of the Tokai-to-Kamioka (T2K) experiment: The Tokai-to-Hyper-Kamiokande (T2HK), the Tokai-to-Hyper-Kamiokande-to-Korea (T2HKK), and a plan of adding a new detector at Oki Islands to the T2HK. We parametrize the mixing of heavy neutrinos in terms of a non-unitary mixing matrix acting on active flavors. It is shown that in the T2HK and T2HKK, the sensitivity to heavy neutrino mixing deteriorates for some values of $CP$-violating phases in the standard and the non-unitary mixing matrices, but the deterioration is drastically mitigated if a detector at Oki Islands is added to the T2HK. We also consider the feasibility of measuring the mass hierarchy and the standard $CP$-violating phase $δ_{CP}$ in the presence of heavy neutrino mixing, by fitting experimental data with the standard oscillation parameters only, i.e., under the assumption of unitary mixing. It is revealed that such measurement can be performed to some accuracy in the T2HKK and the extension of the T2HK with a detector at Oki Islands, owing to the fact that data with largely varying $L/E$ are collected in these experiments, while it cannot be in the T2HK.

hep-ph↗