多组分平均场方法的初始猜测：评估与新发展
Initial Guesses for Multicomponent Mean-Field Methods: Assessment and New Developments
AI总结：
本文提出基于三维量子谐振子解析解的新初始猜测，通过基准测试证明其在核-电子轨道密度泛函理论计算中优于现有方法，提高了平均场计算的收敛效率。
摘要：
自洽场方程在平均场核-电子轨道方法中的收敛性强烈依赖于量子核的初始猜测选择。尽管文献中已提出几种此类猜测，但至今未系统比较其性能，也未尝试基于量子力学模型任务构建新的近似方法。在本工作中，我们通过引入源自三维量子谐振子解析解的新核初始猜测，并将其与现有方法进行基准测试，解决了这两个问题。我们证明了我们猜测的各向同性变体在使用同时自洽场收敛协议的核-电子轨道密度泛函理论计算中优于现有近似方法。尽管我们的猜测需要计算部分海森堡量，但我们证明这些可以通过低成本方法评估，而不会影响最终质子密度矩阵的准确性。我们的结果表明，所提出的猜测是稳健且高效的，并可能为改进平均场核-电子轨道计算的收敛性提供一条途径。
英文摘要：
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a systematic comparison of their performance as well as attempts of constructing novel approximations based on model tasks of quantum mechanics were not reported to date. In this work, we address both issues by introducing novel nuclear initial guesses derived from the analytical solutions of the three-dimensional quantum harmonic oscillator and benchmarking them against existing approaches. We demonstrate that the isotropic variant of our guess outperforms existing approximations in nuclear-electronic orbital density functional theory calculations employing a simultaneous self-consistent field convergence protocol. Although our guess requires the computation of partial Hessians, we demonstrate that these can be evaluated with low-cost methods without affecting the accuracy of resulting protonic density matrices. Our results demonstrate that the proposed guess is robust and efficient and could provide a route to improved convergence in mean-field nuclear-electronic orbital computations.
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