Berlin 2015 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 61: Frontiers of Electronic Structure Theory: Organics and Materials (jointly with O, HL)
TT 61.8: Vortrag
Mittwoch, 18. März 2015, 12:30–12:45, MA 004
Accurate density-functional theory calculation of bulk properties of 65 elemental solids — •Sven Lubeck1, Andris Gulans1, 2, and Claudia Draxl1 — 1Humboldt-Universität zu Berlin, Germany — 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
Density-functional theory (DFT) is a common method for calculating various properties of molecules and solids. While a large part of errors in DFT calculations stems from approximations to the exchange-correlation functional, there are additional not well controlled errors introduced by numerical implementation of electronic structure codes. In this work, we present accurate benchmark calculations of equation of state for 65 non-magnetic elemental solids. The data have been obtained using the full-potential augmented-plane-waves (APW) code exciting [1]. High accuracy has been achieved by constructing a converged APW+lo basis set, which yields consistent bulk properties of considered solids for a range of augmentation sphere sizes. Using methodology suggested in Ref. [2], we compare our results to those obtained with WIEN2k [2] and find the average and maximum Δ-values of 0.3 meV/atom and 2.1 meV/atom, respectively.
[1] A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl, J. Phys.: Condens. Matter 26, 363202 (2014).
[2] K. Lejaeghere, V. Van Speybroeck, G. Van Oost and S. Cottenier, Critical Reviews in Solid State and Materials Sciences 39, 1-24 (2014).