[8a-C14-1~12] 6.5 Surface Physics, Vacuum

△ [8a-C14-3] Estimation and correction of spin contamination error on an Au₂ dissociative adsorption

〇Kohei Tada¹, Hiroaki Koga², Mitsutaka Okumura^2,3, Shingo Tanaka¹ (1.AIST, 2.ESICB, 3.Osaka Univ.)

Keywords:Ab-initio calculation, Spin contamination error, Au/MgO

Spin contamination error on a ab-initio calculation of 2Au/MgO system has been corrected. The correction on ab-initio calculations of surface systems could not be carried out. However, we have make it possible by the application of approximation spin-projection method, which is used for high accurate calculations of molecules, to the DFT/PAW method, which is a typical method for ab-initio calculation of surface systmes. The Au-Au interaction without and with the correction are 0.12 eV and 0.18 eV, respectively.