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 5representative 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.
The Born-Oppenheimer PES is the pullback of the DFT energy functional from external potentials to nuclear configurations, placing force fields, DFT, and response theory in a single derivative hierarchy.
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.
citing papers explorer
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Ab initio theory of polarons: formalism and applications
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.
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The Role of Hydrogen Bridging Bonds in the Shear-Thickening and Jamming of Dense Suspensions
Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
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Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
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.
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A density-functional perspective on force fields
The Born-Oppenheimer PES is the pullback of the DFT energy functional from external potentials to nuclear configurations, placing force fields, DFT, and response theory in a single derivative hierarchy.
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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.