二次收敛的投影 Hartree-Fock 自洽场。
Quadratically convergent self-consistent field of projected Hartree-Fock.
机构信息
Graduate School of Science, Technology, and Innovation, Kobe University, Rokkodai-cho, Nada-ku, Kobe 657-8501, Japan.
出版信息
J Chem Phys. 2020 Oct 28;153(16):164103. doi: 10.1063/5.0025280.
We report on a quadratically convergent self-consistent field (QC-SCF) algorithm for the spin-projected unrestricted Hartree-Fock (SUHF) to mitigate the slow convergence of SUHF due to the presence of small eigenvalues in the orbital Hessian matrix. The new QC-SCF is robust and stable, allowing us to obtain the SUHF solutions very quickly. To demonstrate the applicability of the method, we present results for test systems with abundant non-dynamic correlation in comparison with the Roothaan repeated diagonalization, Pople extrapolation, and direct inversion of iterative subspace.
我们报告了一种二次收敛的自洽场（QC-SCF）算法，用于自旋投影无限制哈特ree-Fock（SUHF），以减轻由于轨道 Hessian 矩阵中存在小特征值而导致的 SUHF 收敛缓慢的问题。新的 QC-SCF 是鲁棒和稳定的，允许我们非常快速地获得 SUHF 解。为了演示该方法的适用性，我们给出了具有丰富非动态相关的测试系统的结果，与 Roothaan 重复对角化、Pople 外推和迭代子空间的直接反演进行了比较。
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