Seo Dong-Kyun, Kim Sang-Hwan
Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA.
J Comput Chem. 2008 Oct;29(13):2172-6. doi: 10.1002/jcc.21046.
For proper applications of the Stoner condition, we describe the assumptions in its underlying theory and their implications that need to be considered in practice. The nature of Stoner exchange parameters is examined based on spin-polarization perturbational orbital theory and a connection has been made in understanding the parameters with both local spin density and Hartree-Fock approximations via a self-interaction-corrected local spin density (SIC-LSD) exchange-correlation functional.
为了正确应用斯托纳条件,我们描述了其基础理论中的假设及其在实际应用中需要考虑的影响。基于自旋极化微扰轨道理论研究了斯托纳交换参数的性质,并通过自相互作用校正的局域自旋密度(SIC-LSD)交换关联泛函,在理解这些参数与局域自旋密度和哈特里-福克近似之间建立了联系。