论文标题
完整配置交互问题的增量处理
Incremental Treatments of the Full Configuration Interaction Problem
论文作者
论文摘要
最近在当代近乎研究的电子结构理论的背景下评估其优势和缺点，审查了最近的多体扩展的完整配置相互作用（MBE-FCI）方法。除了在广义和统一的理论环境中提供迄今为止MBE-FCI历史的简洁摘要外，还与我们对理论的优化计算实施一起讨论了其精细的算法细节。在我们关闭其未来的研究方向及其在现代近乎分离波函数的方法中的位置之前，重新审视了MBE-FCI的最新应用中的一些最新应用。
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.
