通过高效局部重整化近似Hartree-Fock理论
Approximating Hartree-Fock theory via an efficiently local reformulation
AI总结：
本文提出一种重整化框架，通过成对局部自由度与自然局部解条件，实现分子轨道局部性约束下的高效自洽场优化，并测试了反应匹配方案，在中等分子中取得竞争性计算时间，且对HF和MP2反应能预测影响极小。
摘要：
我们探索了一种重整化的Hartree-Fock方程框架，该框架允许在分子轨道上施加不同程度的局部性模式，同时保持高效的自洽场优化算法。我们的重整化不是限制轨道的扩展并在这些限制内变分最小化能量，而是巧妙地将每个局部自由度与一个本身具有自然局部解释的特定解条件配对。这些配对可以各自开启或关闭，并且无论用于做出这些选择的稀疏模式如何，整体方法都保持快速的自洽场优化。我们利用这种结构测试了用于施加轨道局部性的反应匹配方案，并通过利用这种局部性的Fock构建，即使在中等大小的分子中也实现了有竞争力的计算时间。我们的初步测试还表明，这种施加轨道局部性的方法可以安排得对Hartree-Fock和MP2反应能预测的损害最小。
英文摘要：
We explore a reorganized framework for the Hartree Fock equations that allows varying patterns of locality to be imposed on the molecular orbitals while maintaining a highly efficient self-consistent field optimization algorithm. Rather than limiting orbitals' spread and then variationally minimizing the energy within those limits, our reorganization neatly pairs each local degree of freedom with a specific solution condition that itself has a naturally local interpretation. These pairs can each be turned on or off, and, regardless of the sparsity pattern used to make such choices, the overall method maintains a fast self-consistent field optimization. We use this structure to test reaction-matched schemes for imposing orbital locality and, through Fock builds that exploit this locality, achieve competitive timings even in modestly sized molecules. Our initial tests also suggest that this approach to imposed orbital locality can be arranged so as to do minimal damage to both Hartree Fock and MP2 reaction energy predictions.
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