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The Structure of Ca- and Yb-ammonia Solutions: Polarons, Bipolarons and Elect...
In this experiment we propose to perform diffraction on isotopically substituted samples of Ca/Yb:ND/H3 and Ca/Yb:15ND3 at two concentrations (8 and 2 MPM) using the new NIMROD... -
Hubbard U through polaronic defect states
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Many-body self-interaction and polarons
We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and... -
Finite-size corrections of defect energy levels involving ionic polarization
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in...
