A comprehensive, self‐contained derivation of the one‐body density matrices from single‐reference excited‐state calculation methods using the equation‐of‐motion formalism

摘要: In this contribution we review in a rigorous, yet comprehensive fashion the assessment of one-body reduced density matrices derived from most used single-reference excited-state calculation methods framework equation-of-motion formalism. Those are separated into two types: those which involve coupling deexcitation operator to single-excitation transition operator, and do not such coupling. The case many-body auxiliary wave functions for excited states is also addressed. For each these approaches were interested deriving elements difference matrices, highlight their particular structure. This has been accomplished by applying decomposition integrals involving one-determinant quantum electronic on or three pairs second quantization operators can act. Such done according corollary Wick's theorem, brought detailed manner. A comment given about consequences using formulation context, types (with without excitations deexcitations) finally compared point view structure matrices.