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.
Gonze \ and\ author C
3 Pith papers cite this work. Polarity classification is still indexing.
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Solvent molecular size controls shear thickening and jamming in cornstarch suspensions by modulating hydrogen-bridging friction between particles.
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
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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Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.