The theory of the contracted Schr\"odinger equation (CSE) [D. A. Mazziotti, Phys. Rev. A 57, 4219 (1998)] is connected with traditional methods of electronic structure including configuration-interaction (CI) and coupled-cluster (CC) theory. We derive a transition contracted Schr\"odinger equation (TCSE) which depends on the wave function $\ensuremath{\psi}$ as well as another N-particle function $\ensuremath{\chi}$ through the two-, three-, and four-particle reduced transition matrices (RTMs). By reconstructing the 3 and 4 RTMs approximately from the 2-RTM, the indeterminacy of the equation may be removed. The choice of the reconstruction and the function $\ensuremath{\chi}$ determines whether one obtains the CI, CC, or CSE theory. Through cumulant theory and Grassmann algebra we derive reconstruction formulas for the 3- and 4-RTMs which generalize both the reduced density matrix (RDM) cumulant expansions as well as the exponential ansatz for the CC wave function. This produces a fresh approach to CC theory through RTMs. Two theoretical differences between the CC and the CSE theories are established for energetically nondegenerate states: (i) while the CSE has a single exact solution when the 3- and 4-RDMs are N-representable, the CC equations with N-representable 3- and 4-RTMs have a family of solutions. Thus, N-representability conditions offer a medium for improving the CSE solution but not the CC solution, and (ii) while the 2-RDM for an electronic Hamiltonian reconstructs to unique N-representable 3- and 4-RDMs, the 2-RTM builds to a family of N-representable 3- and 4-RTMs. Hence, renormalized reconstructions beyond the cumulant expansion may be developed for the 2-RDM but not for the 2-RTM without explicit use of the Hamiltonian. In the applications we implement our recently developed reconstruction formula for the 3-RDM which extends beyond the cumulant approximation. Calculations compare the 3-RDM and 3-RTM reconstructions for the molecules LiH,
BeH2, BH3, and
H2O as well as for systems with more general two-particle interactions. The TCSE offers a unified approach to electronic structure.
In this paper we study the time dependent Schrödinger equation with all possible self-adjoint singular interactions located at the origin, which include the δ and δ′-potentials as well as boundary conditions of Dirichlet, Neumann, and Robin type as particular cases. We derive an explicit representation of the time dependent Green's function and give a mathematical rigorous meaning to the corresponding integral for holomorphic initial conditions, using Fresnel integrals. Superoscillatory functions appear in the context of weak measurements in quantum mechanics and are naturally treated as holomorphic entire functions. As an application of the Green's function we study the stability and oscillatory properties of the solution of the Schrödinger equation subject to a generalized point interaction when the initial datum is a superoscillatory function.
The derivation of the Schrödinger-like equations from the system of equations of the quantum hydrodynamic analogy (QHA) is analyzed in presence of fluctuations. If in absence of fluctuation each QHA solution can be tracked back to the equivalent one of the Schrödinger problem, in presence of fluctuations the work shows that the ensemble of solution of the QHA equations is wider than the Schrödinger one and the tracking-back procedure from the QHA problem to the original Schrödinger equation is not generally possible. The break-down of the mathematical correspondence is inspected and correlated to the characteristics of the states. Finally, the paper shows that if the form of Schrödinger equation is generalized, the QHA stochastic case as well as its classical limit can be translated into a Schrödinger-like representation.