Based on the variational principle in a general manifold in the Hilbert space and the principle of gauge invariance, the general gauge invariant periodic quantization method is formulated. This method, which is a direct generalization of the one previously obtained in the case of time-dependent Hartree-Fock, leads to a quantization rule which takes the Bohr-Sommerfeld form when the variational parameters are transformed to canonical variables. The method is illustrated by applying it to the manifold of minimum wave packets for a simple harmonic oscillator. It leads to the exact energy spectrum and a discrete set of wave packets which have maximum overlap with the exact eigenstates. The method is also applied to the exact Schr\"odinger dynamics where it exposes some open questions of the method.[NUCLEAR STRUCTURE Time-dependent description of many-body bound states. Gauge invariant periodic quantization method, time-dependent variational principle and their canonical formulation.]
A tractable method is presented for the study of the adiabaticity of a given time-dependent Hartree-Fock solution. In terms of the Baranger-V\'en\'eroni approach, this amounts to extracting the two operators ${\ensuremath{\rho}}_{0}$ and $\ensuremath{\chi}$, for which rather simple expressions are derived. These explicit formulas are exploited to illustrate some implications of the adiabatic approximation itself and several related approximations. In particular, the incompatibility of two current hypotheses for the $\ensuremath{\chi}$ operator (locality and absence of particle-particle, hole-hole matrix elements) is pointed out. Finally, the whole discussion is exemplified by the simple case of uniform translational motion.NUCLEAR STRUCTURE Discussion of adiabatic limit of TDHF approximation, derivation of practical method of study adiabaticity of collective motion from TDHF solutions.
Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent---
S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent---
S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent---
S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined "time-dependent Hartree-Fock droplets." The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting "classical" time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a "trajectory" theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent---
S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations of these "quantized" time-dependent Hartree-Fock droplets which are asymptotically stationary on a time-averaged basis. Such quantized time-dependent Hartree-Fock droplet spectra promise the closest analog to the rich array of asymptotic channel eigenstates in the exact Schr\"odinger theory which single time-dependent Hartree-Fock self-consistent determinants might describe. Whether the time-dependent Hartree-Fock droplets are classical or quantized is determined by the mathematical properties of the periodic solutions of the time-dependent Hartree-Fock equation. If the droplets are in fact classical, then the question remains open whether an explicit requantization, by assumption, could consistently restore the close structural analogy with the exact theory. We argue that if the statistical interpretation of the single determinantal wave function, which is central to the present restructuring of the conventional time-dependent Hartree-Fock description, were to be found inadmissible, then no basis would remain for considering the determinant as a "wave function" in the Schr\"odinger sense. Finally, we note that the conceptual basis of this time-averaged
S-matrix theory need not be restricted to the time-dependent Hartree-Fock theory, but might apply as well to other nonlinear Schr\"odinger-type models which purport to provide an approximate wave function to describe physical reaction processes.NUCLEAR REACTIONS Structural analysis of scattering theory for time-dependent Hartree-Fock single determinantal wave functions; scattering matrix defined as a time average; channels labeled by time-averaged properties of periodic solutions; time-averaged channel orthogonality; classical and quantal time-dependent Hartree-Fock droplets.
We present a pedagogical derivation of the Hartree--Fock equations using the second-quantization atomic-orbital density-matrix formalism developed by Kjærgaard, Jørgensen, Olsen, Coriani, and Helgaker for AO-based response theory. The purpose is to introduce an alternative derivation of the Hartree--Fock equation, showing that the standard AO Hartree--Fock stationarity condition follows naturally from the exponential parametrization of the one-particle density matrix in a nonorthogonal AO basis. This route provides a compact bridge between elementary Hartree--Fock theory and the density-matrix machinery used in modern response theory and linear-scaling formulations.