论文标题
下折叠的构型相互作用，用于化学精确的电子相关性
Downfolded Configuration Interaction for Chemically Accurate Electron Correlation
论文作者
论文摘要
开发了一种模型子空间构型相互作用方法，以通过对角度非常紧凑的有效分子的有效哈密顿分子来获得化学精确的电子相关性。有效的哈密顿人的构建是确定性的，并且通过迭代建立一个足够小的模型子空间来实施，其中包括少数决定因素的本地簇。通过相互作用的互动率高的次数，外部子空间中的重要决定因素可与成对簇的子空间相对情。此方法避免在整个空间中直接订购和选择配置。我们证明了该理论对与化学相关的多种性质分子的效率和准确性。
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is deterministic and implemented by iteratively building a sufficiently small model subspace comprising local clusters of a small number of determinants. Through the low-rank reciprocal of interaction Hamiltonian, important determinants in the outer subspace are identified to couple with the subspace of pairwise clusters. This method avoids direct ordering and selection of the configurations in the entire space. We demonstrate the efficiency and accuracy of this theory for several molecules of the multireference nature relevant to chemistry.
