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The AM05 density functional applied to solids
12.The calculations were made using version 5.1.38 of the VASP code.
20.A. E. Mattsson and T. R. Mattsson (unpublished).
30.J. P. Perdew, J. Tao, and R. Armiento, Acta Phys. Chim. Debrecina 36, 25 (2003).
35.Subroutines for AM05 are available from two of the authors (A.E.M. and R.A.).
38.J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke (unpublished).
48.D. C. Langreth and J. P. Perdew, J. Phys. F: Met. Phys. 15, 2884 (1977).
59.J. M. Wills, O. Eriksson, M. Alouani, and D. L. Price, Lect. Notes Phys. 535, 148 (2000);
63.In practice, basis sets, points, pseudopotentials, and other numerical approximations come into play. There is, however, a fundamental difference between the two sources of errors: Shortcomings in the XC functional cannot be mitigated by improvements in the numerical precision.
64.AM05 is implemented in the main version of VASP 5.1 and its use is invoked by setting in the INCAR file.
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We show that the AM05 functional [Armiento and Mattsson, Phys. Rev. B72, 085108 (2005)] has the same excellent performance for solids as the hybrid density functionals tested in Paier et al. [J. Chem. Phys.124, 154709 (2006); 125, 249901 (2006)]. This confirms the original finding that AM05 performs exceptionally well for solids and surfaces. Hartree–Fock hybrid calculations are typically an order of magnitude slower than local or semilocal density functionals such as AM05, which is of a regular semilocal generalized gradient approximation form. The performance of AM05 is on average found to be superior to selecting the best of local density approximation and PBE for each solid. By comparing data from several different electronic-structure codes, we have determined that the numerical errors in this study are equal to or smaller than the corresponding experimental uncertainties.
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