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cond-mat.mtrl-sci2012★ 25 cited
Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
Fabien Tran, David Koller, Peter Blaha
We present the results of calculations on bulk transition metals Rh, Pd, and Pt using the screened hybrid functional YS-PBE0 [F. Tran and P. Blaha, Phys. Rev. B \textbf{83}, 235118…
cond-mat.mtrl-sci2010★ 42 cited
Systematic investigation of a family of gradient-dependent functionals for solids
Philipp Haas, Fabien Tran, Peter Blaha +4
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximat…