The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-local gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition metal alloys.
@article{arxiv.1207.5923,
title = {Quasi-non-local gradient-level exchange-correlation approximation for metals and alloys},
author = {H. Levämäki and L. Vitos and M. P. J. Punkkinen and K. Kokko},
journal= {arXiv preprint arXiv:1207.5923},
year = {2015}
}