Tangent-plane epistemic uncertainty for projected spin forces improves active learning selection and prediction accuracy in magnetic machine-learning interatomic potentials.
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A GW-based many-body approach to electrical conductivity in warm dense matter yields lower DC conductivity for beryllium at low temperatures from improved transition energies and at high temperatures from electron-electron scattering.
Strain continuously rotates the Néel vector in altermagnetic MnTe, tuning its magnetic point group symmetry.
PET-UAFD ensemble of ML potentials, calibrated on experimental cohesive energies and moduli, matches experimental accuracy on liquid properties and supplies uncertainty estimates via the PET-EXP protocol.
An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.
Van der Waals interfaces between TMD monolayers allow engineering of Rashba spin-orbit coupling to produce enhanced and sign-tunable THz spintronic emitters.
CrSb shows a nontrivial Berry phase approaching π from SdH oscillations and DFT band calculations, supporting topological semimetal states in this altermagnet.
rt-TDDFT simulations show ultrafast laser excitation induces C3v symmetry breaking in NV- centers via minority-spin electron promotion, dynamic Jahn-Teller distortions, and propagating coherent phonons at ~2 Å/fs.
citing papers explorer
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Tangent-Plane Evidential Uncertainty in Active Learning for Magnetic Interatomic Potentials
Tangent-plane epistemic uncertainty for projected spin forces improves active learning selection and prediction accuracy in magnetic machine-learning interatomic potentials.
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Capturing many-body effects in electrical conductivity of warm dense matter
A GW-based many-body approach to electrical conductivity in warm dense matter yields lower DC conductivity for beryllium at low temperatures from improved transition energies and at high temperatures from electron-electron scattering.
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Strain continuously rotates the N\'eel vector in altermagnetic MnTe
Strain continuously rotates the Néel vector in altermagnetic MnTe, tuning its magnetic point group symmetry.
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Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments
PET-UAFD ensemble of ML potentials, calibrated on experimental cohesive energies and moduli, matches experimental accuracy on liquid properties and supplies uncertainty estimates via the PET-EXP protocol.
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Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics
An iterative scheme using foundation models and SSCHA enables efficient crystal structure prediction with anharmonic effects, shown to match DFT benchmarks on the H3S system from 50 to 200 GPa.
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Rashba engineering at van der Waals interfaces
Van der Waals interfaces between TMD monolayers allow engineering of Rashba spin-orbit coupling to produce enhanced and sign-tunable THz spintronic emitters.
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Topological nontrivial berry phase in altermagnet CrSb
CrSb shows a nontrivial Berry phase approaching π from SdH oscillations and DFT band calculations, supporting topological semimetal states in this altermagnet.
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Ultrafast Laser Induces Macroscopic Symmetry-Breaking of Diamond Color Centers
rt-TDDFT simulations show ultrafast laser excitation induces C3v symmetry breaking in NV- centers via minority-spin electron promotion, dynamic Jahn-Teller distortions, and propagating coherent phonons at ~2 Å/fs.