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Physical Review C

Time-dependent— S -matrix Hartree-Fock theory of complex reactions

James J. Griffin, Peter C. Lichtner, Maria Dworzecka

Published Apr 1, 1980• 23 citations
Publisher

Abstract

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---$\mathcal{S}$-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent---$\mathcal{S}$-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---$\mathcal{S}$-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---$\mathcal{S}$-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 $\mathcal{S}$-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.

DOI
10.1103/physrevc.21.1351

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Physical Review C•Nov 1, 1986•1 citation
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\mathcal{S}S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent---S\mathcal{S}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\mathcal{S}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\mathcal{S}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\mathcal{S}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.
It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references.
The restrictions implied for the time dependent many-body reaction theory by the (TDHF) single determinantal assumption are explored by constructive analysis. A restructured TD-S-HF reaction theory is modelled, not after the initial-value form of the Schroedinger reaction theory, but after the (fully equivalent) S-matrix form, under the conditions that only self-consistent TDHF solutions occur in the theory, every wave function obeys the fundamental statistical interpretation of quantum mechanics, and the theory reduces to the exact Schroedinger theory for exact solutions which are single determinantal. All of these conditions can be accomodated provided that the theory is interpreted on a time-averaged basis, i.e., physical constants of the Schroedinger theory which are time-dependent in the TDHF theory, are interpreted in TD-S-HF in terms of their time averaged values. The resulting reaction theory, although formulated heuristically, prescribes a well defined and unambiguous calculational program which, although somewhat more demanding technically than the conventional initial-value TDHF method, is nevertheless more consonant with first principles, structurally and mechanistically. For its physical predictions do not depend upon the precise location of the distant measuring apparatus, and are in no way influenced by the spurious cross channel correlations which arise whenever the description of many reaction channels is imposed upon one single-determinantal solution. For nuclear structure physics, the TDHF-eigenfunctions provide the first plausible description of exact eigenstates in the time-dependent framework; moreover, they are unencumbered by any restriction to small amplitudes. 14 references.
In the time-dependent Hartree-Fock approximation, the fermions are assumed to interact only through the mean field and the collisions between particles are neglected. We formulate an extended time-dependent Hartree-Fock approximation which incorporates particle collisions due to the residual interaction, with the usual time-dependent Hartree-Fock approximation as the collisionless limit. It is obtained by a truncation of the Martin-Schwinger hierarchy at the second level and by using a simple representation of the one-body Green's function in terms of time-dependent occupation numbers. The final set of coupled equations consists of a modified time-dependent Hartree-Fock equation and a master equation for the occupation numbers. These results are physically transparent and describe properly the physics of the collision process. They may also be simple enough to be of practical use to study heavy-ion collisions or the dynamics of other fermion systems. Furthermore, as the configuration-space analog of the quantum Boltzmann equation, many important results concerning statistical dynamics are obtained. Concepts such as entropy, temperature, and local and thermal equilibrium can be quantitatively introduced. The well-known HHH theorem that entropy never decreases can be readily recovered. With the collision term explicitly exhibited, the macroscopic equations (equations of continuity, momentum flux, and energy) and their associated conservation theorems can also be derived. Analytic solutions for the master equation for simple cases lead to new "level crossing" formulas having characteristics distinctly different from the Landau-Zener level-crossing formula and illuminate the salient features as to how a nonequilibrium fermion system approaches thermal equilibrium.NUCLEAR REACTIONS Extension of time-dependent Hartree-Fock approximation. Collisions between particles. Master equation for occupation probabilities. Entropy, temperature, and thermal equilibrium. HHH theorem. Analytic solution of the master equation. New types of level crossing formula.
A system of NNN antisymmetric particles, moving under the influence of a fixed potential and their mutual many-particle interactions, is investigated in the ordinary Hartree-Fock scheme, having the total wave function approximated by a single Slater determinant. It is shown that all the density matrices of various orders, the wave function, and the entire physical situation depends only on a fundamental invariant $\ensuremath{\rho}({x}_{1}, {x}_{2})$, which is identical with the first-order density matrix. The Hartree-Fock equations are expressed in terms of this quantity.The Hartree-Fock equations are also solved by expanding the eigenfunctions in a given complete set, and applications to the MO-LCAO theory of the electronic structure of molecules, and crystals are given. It is shown that, in this scheme, the entire physical situation depends on a charge- and bond-order matrix $R(\ensuremath{\nu}\ensuremath{\mu})$ with respect to the ordinary atomic spin-orbitals involved. The Hartree-Fock equations for this matrix are investigated.Finally, the ionized and excited states are investigated, and it is shown that the Hartree-Fock scheme has a high degree of physical visuality also in case of many-particle interactions. The excitation energy of the system is the difference (${{\ensuremath{\omega}}_{j}}^{\ensuremath{'}}\ensuremath{-}{\ensuremath{\omega}}_{i}$) between two "spin-orbital energies," being eigenvalues to the effective Hamiltonians associated with the two states under consideration.
The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally "true" Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label "constant 〈H〉〈H〉〈H〉" for this form of time-dependent Hartree-Fock theory.NUCLEAR REACTIONS Unique time-dependent Hartree-Fock Hamiltonian obtained from variational principle by norm-violating variations.