A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
Baroni , author S
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UNVERDICTED 8representative citing papers
Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
An agentic framework fusing large atomic and language models rediscovers 66 known superconductors and guides experimental verification of four new ones with transition temperatures from 2.5 K to 6.5 K.
Monolayer NaCrTe2 shows scattering inversion from POP to ADP due to enhanced dielectric screening and lattice softening from dimensional confinement.
Exact force fields are variationally induced from DFT by pulling back the energy functional, density, and response function from external potential space to nuclear positions.
YPt2Si2 single crystals exhibit weak-coupling type-II superconductivity with two gaps, an enhanced Kadowaki-Woods ratio, and linear resistivity over a wide temperature range.
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
A finite-displacement workflow is established to isolate numerical artifacts causing imaginary phonon modes in MOF-5 and to analyze remaining modes via mapping and Monte Carlo distortions for dynamical stability assessment.
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Enhanced Kadowaki-Woods Ratio and Weak-Coupling Superconductivity in Noncentrosymmetric YPt$_2$Si$_2$ Single Crystals
YPt2Si2 single crystals exhibit weak-coupling type-II superconductivity with two gaps, an enhanced Kadowaki-Woods ratio, and linear resistivity over a wide temperature range.
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Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.