First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.
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Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.
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First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.