论文标题
直接最小化方法的自动差异化方法
Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
论文作者
论文摘要
自动分化已成为计算科学中优化问题的重要工具，并且已应用于Hartree-fock方法。尽管反向模式自动分化比向前模式更有效，但自洽场方法中的特征值计算阻碍了反向模式自动分化的使用。在这里，我们提出了一种方法，可以通过避免特征值计算，直接使用反向模式自动分化在分子轨道的正常典型约束下将Hartree-Fock能量最小化。根据我们的验证，所提出的方法比常规的自洽场方法更稳定，并且具有可比的精度。
Automatic differentiation has become an important tool for optimization problems in computational science, and it has been applied to the Hartree-Fock method. Although the reverse-mode automatic differentiation is more efficient than the forward-mode, eigenvalue calculation in the self-consistent field method has impeded the use of the reverse-mode automatic differentiation. Here, we propose a method to directly minimize Hartree-Fock energy under the orthonormality constraint of the molecular orbitals using reverse-mode automatic differentiation by avoiding eigenvalue calculation. According to our validation, the proposed method was more stable than the conventional self-consistent field method and achieved comparable accuracy.
