Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis

Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 701, June 2018, Pages 103-108

Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka,