ICB, UMR 6303 Université de Bourgogne-CNRS, BP 47870, F-21078 Dijon, France.
J Phys Condens Matter. 2012 Sep 12;24(36):365501. doi: 10.1088/0953-8984/24/36/365501. Epub 2012 Aug 15.
Methodological advances in multiple scattering theory (MST) in both wave and Green's function versions are reported for the calculation of electronic ground and excited state properties of condensed matter systems with an emphasis on core-level photoemission and absorption spectra. Full-potential MST is reviewed and extended to non-local potentials. Multichannel MST is reformulated in terms of the multichannel density matrix whereby strong electron correlation of atomic multiplet type can be accounted for in both ground and excited states.
本文报道了波和格林函数版本的多重散射理论(MST)在方法上的进展,这些进展用于计算凝聚态系统的电子基态和激发态性质,重点是核心层光电子发射和吸收谱。本文回顾并扩展了全势能 MST 以适应非局域势。多通道 MST 被重新表述为多通道密度矩阵,从而可以在基态和激发态中考虑原子多重态类型的强电子相关。