The new
c-number calculus for functions of noncommuting operators, developed in Paper I and employed in Paper II to formulate a general phase-space description of boson systems, deals with situations involving equal-time operators only. In the present paper extensions are presented for the treatment of problems involving boson operators at two or more instants of time. The mapping of time-ordered products onto
c-number functions is studied in detail. The results make it possible to evaluate time-ordered products of boson operators by phase-space techniques. The usual Wick theorem for boson systems is obtained as a special case of a much more general theorem on time ordering. Our method of derivation appears to provide the first direct proof of Wick's theorem as well as a clear insight into its true meaning. A closed expression is also obtained for the time-evolution operator in terms of the solution of the
c-number differential equation for the phase-space equivalent of this operator. The new calculus is also applied to the problem of evaluating normally ordered time-ordered, and also the antinormally ordered time-ordered, correlation functions.
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 [D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997) and 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.