三维旋转形式
福克空间
微扰理论(量子力学)
重整化
回溯
耦合簇
域代数上的
数学
纯数学
物理
数学物理
理论物理学
量子力学
算法
几何学
分子
作者
Francesco A. Evangelista
摘要
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).
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