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在多电子体系的自洽场计算中,关于实现Hartree-Fock-Roothaan方法的收敛及收敛方法的加速,引起了广泛的关注。在Muffin-tin轨道线性组合(LMTO)方法中,取Muffin-tin轨道(MTO)为基矢,将分子轨道表示成MTO的线性组合。在LMTO的自洽场计算中,必须同时实现MTO的自洽收敛和分子轨道的自洽收敛。LMTO方法中的自洽收敛问题,比Hartree-Fock-Roothaan方法更为复杂,有必要作较为深入的探讨。本
In the self-consistent field calculation of multi-electron systems, there has been widespread concern about the convergence and convergence of Hartree-Fock-Roothaan methods. In the Muffin-tin orbital linear combination (LMTO) method, the Muffin-tin orbitals (MTOs) are taken as the base vectors to represent the molecular orbitals as a linear combination of MTOs. In the LMTO self-consistent field calculation, self-consistent convergence of MTO and self-consistent convergence of molecular orbit must be realized. The self-consistent convergence problem in the LMTO method is more complicated than the Hartree-Fock-Roothaan method and it is necessary to make a more in-depth discussion. this