DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
Density-functional method for nonequilibrium electron transport,
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MALOQ introduces a scalable SO(2)-equivariant ML framework with custom kernels and edge-wise graph distribution for predicting large-scale quantum transport operators.
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
The quatrex quantum transport solver achieves up to 51% higher throughput using low-precision formats while maintaining accuracy on realistic semiconductor systems.
citing papers explorer
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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MALOQ: Massively Accelerated Learning of Operators for Quantum Transport
MALOQ introduces a scalable SO(2)-equivariant ML framework with custom kernels and edge-wise graph distribution for predicting large-scale quantum transport operators.
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Quantum Limits of Electronic Transport in Nanostructured Macroscopic Conductors
Junction-level quantum interference governs magnetotransport in disordered low-dimensional networks, with positive MR tied to overlap length and negative MR to lattice-mismatched heterojunctions.
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Optimizing Semiconductor Device Simulations through Low-Precision Arithmetic
The quatrex quantum transport solver achieves up to 51% higher throughput using low-precision formats while maintaining accuracy on realistic semiconductor systems.