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.
Curtiss, Krishnan Raghavachari, Gary W
2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2representative citing papers
RC-xTC replaces the TC reference energy computed in a small basis with its larger-basis counterpart while retaining the small-basis correlation contribution, yielding improved atomization energies on the HEAT set.
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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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An Additive Reference Correction Scheme for the Transcorrelated Method
RC-xTC replaces the TC reference energy computed in a small basis with its larger-basis counterpart while retaining the small-basis correlation contribution, yielding improved atomization energies on the HEAT set.