精确度可调的强关联电子自适应组态相互作用方法
An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
摘要：
我们介绍了一个新的程序迭代选择的行列式空间能够描述高度相关的系统。这种自适应组态相互作用（ACI）通过迭代过程确定最优基，在迭代过程中，行列式空间被扩展和粗粒度，直到自洽。两个重要性标准控制选择过程，并将ACI调整到用户定义的精度级别。ACI示出产生势能曲线的N $_2$几乎恒定的错误，它预测单重态-三重态分裂的并苯十并苯是在良好的协议与密度矩阵重整化群。
英文摘要：
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N$_2$ with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.
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