全构型相互作用问题的增量处理
Incremental Treatments of the Full Configuration Interaction Problem
摘要：
在当代近精确电子结构理论的背景下，评述了多体扩展全组态相互作用（MBE-FCI）方法的优缺点.除了提供一个简洁的总结MBE-FCI的历史，到目前为止，在一个广义和统一的理论设置，其更精细的算法细节一起讨论我们的优化计算实现的理论。选定的几个最新的应用程序的分子束外延-FCI重新审视，在我们结束之前，概述其未来的研究方向，以及它的现代近精确波函数为基础的方法。
英文摘要：
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a succinct summary of the history of MBE-FCI to date within a generalized and unified theoretical setting, its finer algorithmic details are discussed alongside our optimized computational implementation of the theory. A selected few of the most recent applications of MBE-FCI are revisited, before we close by outlining its future research directions as well as its place among modern near-exact wave function-based methods.
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