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4 papers · 2 filters
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques +3
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH] anions and metal cations. We discover that the nov…
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
David Kammerlander, Silvana Botti, Miguel A. L. Marques +2
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, b…
Nonlinear wavelength selection in surface faceting under electromigration
Fatima Barakat, Kirsten Martens, Olivier Pierre-Louis
We report on the control of the faceting of crystal surfaces by means of surface electromigration. When electromigration reinforces the faceting instability, we find perpetual coar…
Libxc: a library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques, Micael J. T. Oliveira, Tobias Burnus
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state…