论文标题
通过使用梯度下降和准Newton算法的任意波函数接近完整的配置相互作用基态
Approaching the Full Configuration Interaction Ground State from an Arbitrary Wavefunction with Gradient Descent and Quasi-Newton Algorithms
论文作者
论文摘要
我们考虑梯度下降和准Newton算法，以优化从任意参考状态$ | 0 \ rangle $开始的完整配置交互（FCI）基态波函数。我们表明，沿优化路径获得的能量可以根据$ | 0 \ rangle $的期望值进行评估，从而避免了中间波形的明确存储。这使我们能够在FCI算法的前几个步骤之后找到能量，该系统的系统比目前可以处理的标准性FCI代码大得多。我们显示了该算法的应用，该算法与参考波函数构建为非正交决定因素的线性组合。
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the optimization path can be evaluated in terms of expectation values of $|0 \rangle$, thus avoiding explicit storage of intermediate wavefunctions. This allows us to find the energies after the first few steps of the FCI algorithm for systems much larger than what standard, deterministic FCI codes can handle at present. We show an application of the algorithm with reference wavefunctions constructed as linear combinations of non-orthogonal determinants.
