Explicitly correlated electronic structure theory from R12/F12 ansätze
Explicitly correlated electronic structure theory from R12/F12 ansätze
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DOI：
10.1002/wcms.68
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
S. Ten-no;J. Noga
中科院分区：
文献类型：
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作者：
S. Ten-no;J. Noga
明确相关的R12和F12理论的基本方面进行了总结的角度，最近的进展，我们在这一领域的贡献。从对函数和二次量子化公式的基础出发，R12/F12 ansätze已被应用于MP2，耦合团簇和运动方程耦合团簇理论。重点是使用有理生成器来创建精确的尖点条件（SP anomaly）的方法。计算方面的评估多电子积分也讨论了使用的斯莱特-型孪，这是主要选择的相关因子在现代R12/F12理论。© 2011 John Wiley & Sons，Ltd.
Fundamental aspects of the explicitly correlated R12 and F12 theories are summarized in the perspective of recent advances related to our contribution in this field. Starting from the basics of pair functions and second quantized formulations, the R12/F12 ansätze have been applied to MP2, coupled‐cluster, and equation of motion coupled‐cluster theories. Emphasis is given to approaches that use the rational generator to create the exact cusp conditions (SP ansatz). Computational aspects of the evaluation of many‐electron integrals are also discussed in conjunction with the use of the Slater‐type geminal, which is the predominant choice for the correlation factor in modern R12/F12 theories. © 2011 John Wiley & Sons, Ltd.