坐标下降全组态相互作用
Coordinate descent full configuration interaction
摘要：
在组态相互作用框架下，我们发展了一种有效的计算电子结构基态的算法--坐标下降FCI（CDFCI）。CDFCI通过具有确定性压缩策略的自适应坐标下降法解决了无约束非凸优化问题，该问题是全构型相互作用特征值问题的重新表述。CDFCI捕获和更新具有与其重要性成比例的不同频率的赞赏决定因素。我们表明，CDFCI产生准确的变分能量的静态和动态的相关性基准的结合曲线的氮二聚体在cc-pVDZ的基础上与$10^{-3}$ mHa的准确性。我们还证明了CDFCI的效率和准确性强相关的铬二聚体在Ahlrichs VDZ的基础上，并产生国家的最先进的变分能量。
英文摘要：
We develop an efficient algorithm, coordinate descent FCI (CDFCI), for the electronic structure ground state calculation in the configuration interaction framework. CDFCI solves an unconstrained non-convex optimization problem, which is a reformulation of the full configuration interaction eigenvalue problem, via an adaptive coordinate descent method with a deterministic compression strategy. CDFCI captures and updates appreciative determinants with different frequencies proportional to their importance. We show that CDFCI produces accurate variational energy for both static and dynamic correlation by benchmarking the binding curve of nitrogen dimer in the cc-pVDZ basis with $10^{-3}$ mHa accuracy. We also demonstrate the efficiency and accuracy of CDFCI for strongly correlated chromium dimer in the Ahlrichs VDZ basis and produces state-of-the-art variational energy.
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