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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.89: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

Convergence of different gradient corrected functionals towards accurate prediction of formation energy of solids using experimental database — •Mohnish Pandey and Karsten Wedel Jacobsen — Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, Denmark

In the work by Lany(Phys. Rev. B 78, 245207 (2008)), GGA(+U) has been used to accurately predict the formation energies of solids using experimental enthalpies by fitting the reference energies of elements. In this work we show that different functionals predict similar formation energies which is close to the experimental values as long as the reference energies are recalculated by fitting the DFT formation energies to the standard experimental enthalpies which shows the general applicability of the fitting scheme. We use PBE,RPBE and PBE+U gradient corrected methods for calculations. Different training and test sets have been used to validate the predictability of the method.