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Showing 2013 · cond-mat.mtrl-sciShow all
2 papers · 2 filters
cond-mat.mtrl-sci2013★ 116 cited
Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
Dong-Bo Zhang, Tao Sun, Renata M. Wentzcovitch
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercell…
cond-mat.mtrl-sci2013★ 879 cited
Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli +1
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most…