Witek Henryk A, Köhler Christof, Frauenheim Thomas, Morokuma Keiji, Elstner Marcus
Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan.
J Phys Chem A. 2007 Jul 5;111(26):5712-9. doi: 10.1021/jp070786o. Epub 2007 Jun 14.
A detailed treatment of a confined relativistic atom, needed as an initial step for the parametrization of the self-consistent-charge density-functional tight-binding method, is presented and discussed. The required one-component quantities, i.e., orbital energies, orbital wave functions, and Hubbard parameters, are obtained by weighted averaging of the corresponding numbers determined for the atomic spinors. The wave function and density confinement is achieved by introducing the Woods-Saxon potential in the atomic four-component Dirac-Kohn-Sham problem. The effect of the additional confining potential on energy eigenvalues and the shape of atomic wave functions and densities is discussed and numerical examples are presented for the valence spinors of carbon, germanium, and lead.
本文给出并讨论了受限相对论原子的详细处理方法，这是自洽电荷密度泛函紧束缚方法参数化的初始步骤。所需的单分量量，即轨道能量、轨道波函数和哈伯德参数，通过对原子旋量确定的相应数值进行加权平均得到。通过在原子四分量狄拉克 - 科恩 - 沙姆问题中引入伍兹 - 萨克森势来实现波函数和密度的限制。讨论了附加限制势对能量本征值以及原子波函数和密度形状的影响，并给出了碳、锗和铅价旋量的数值示例。
