论文标题
基于一般费米真空的费米子多体理论的自动推导
Automatic derivation of fermionic many-body theories based on general Fermi vacua
论文作者
论文摘要
本文描述了Wick＆d，这是第二量化操作员代数的实施，该代数相对于一般相关引用和相应的Wick定理[W. Kutzelnigg和D. Mukherjee，J。Chem。物理。 107，432（1997）]。 Wick＆d采用操作员和回溯算法的紧凑代表来有效评估Wick收缩。由于Wick＆d可以完全和部分签约的术语处理，因此可以应用于投影和Fock空间多体形式主义。为了证明Wick＆D的实用性，我们使用它来评估单一参考耦合群集方程，直至八键式激发，并报告二阶驱动相似性重新分配组多重扰动扰动理论（DSRG-MRPT2）的自动推导和实现。
This paper describes Wick&d, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick theorem [W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997)]. Wick&d employs a compact representation of operators and a backtracking algorithm to efficiently evaluate Wick contractions. Since Wick&d can handle both fully and partially contracted terms, it can be applied to both projective and Fock-space many-body formalisms. To demonstrate the usefulness of Wick&d, we use it to evaluate the single-reference coupled cluster equations up to octuple excitations and report an automated derivation and implementation of the second-order driven similarity renormalization group multireference perturbation theory (DSRG-MRPT2).
