MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Reformulation of many-body dispersion via a correlation matrix yields pairwise force decomposition and unified energy-force-Hessian expressions.
Equivariant MPNNs (MACE, PaiNN, SO3Net) outperform invariant ones (SchNet, FieldSchNet) in transferability and spectral accuracy for IR spectroscopy of organic molecules while maintaining high fidelity on training data.
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.
citing papers explorer
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Structured force reformulation of many-body dispersion: towards effective atom--atom decomposition and surrogate modeling
Reformulation of many-body dispersion via a correlation matrix yields pairwise force decomposition and unified energy-force-Hessian expressions.
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Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
Equivariant MPNNs (MACE, PaiNN, SO3Net) outperform invariant ones (SchNet, FieldSchNet) in transferability and spectral accuracy for IR spectroscopy of organic molecules while maintaining high fidelity on training data.
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Intra- and Interlayer Excitonic Fine Structure of the Two-Dimensional Perovskite (PEA)$_2$PbI$_4$
In (PEA)2PbI4 the low-energy excitonic multiplet is intralayer fine structure from crystal symmetry and octahedral distortions, while a ~45 meV higher doublet matches calculated interlayer excitons made visible by distortion-induced mixing.
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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
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Determination of Density Functional Tight Binding Models for Cerium Allotropes
DFTB models for cerium allotropes were created that accurately predict band structures and energetic ordering by globally optimizing confining potentials to fit minimal DFT data and extract a many-body repulsive term.