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Accuracy of the time-dependent Hartree-Fock approximation for uncorrelated initial states

Claude Bardos, François Golse, Alex D. Gottlieb, Norbert J. Mauser

Published Nov 30, 2003• 17 citations
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Abstract

This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the initial many-particle state is any Gibbs equilibrium state for noninteracting fermions (with Slater determinants as a special example). Assuming a bounded two-particle interaction, we obtain a bound on the error of the TDHF approximation, valid for short times. We further show that the error of the TDHF approximation vanishes at all times in the mean field limit.

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This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the initial many-particle state is any Gibbs equilibrium state for noninteracting fermions (with Slater determinants as a special example). Assuming a bounded two-particle interaction, we obtain a bound on the error of the TDHF approximation, valid for short times. We further show that the error of the TDHF approximation vanishes at all times in the mean field limit.
This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the initial many-particle state is a Slater determinant, or any Gibbs equilibrium state for noninteracting fermions. Assuming a bounded two-particle interaction, we obtain a bound on the error of the TDHF approximation, valid for short times. We further show that the error of the the TDHF approximation vanishes at all times in the mean field limit.
According to a theory of H. Spohn, the time-dependent Hartree (TDH) equation governs the 1-particle state in N -particle systems whose dynamics are prescribed by a non-relativistic Schrödinger equation with 2-particle interactions, in the limit N tends to infinity while the strength of the 2-particle interaction potential is scaled by 1/N .In previous work we have considered the same mean field scaling for systems of fermions, and established that the error of the time-dependent Hartree-Fock (TDHF) approximation tends to 0 as N tends to infinity.In this article we extend our results to systems of fermions with m-particle interactions (m > 2).
We review recent results concerning the evolution of fermionic systems. We are interested in the mean field regime, where particles experience many weak collisions. For fermions, the mean field regime is naturally linked with a semiclassical limit. Assuming some regularity of the interaction potential we show that the many body evolution of initial states close to Slater determinants exhibiting the appropriate semiclassical structure can be approximated by the Hartree-Fock equation. Our method provides precise bounds on the rate of the convergence.
The mean field limit for systems of many fermions is naturally coupled with a semiclassical limit. This makes the analysis of the mean field regime much more involved, compared with bosonic systems. In this paper, we study the dynamics of initial data close to a Slater determinant, whose reduced one-particle density is an orthogonal projection ωN with the appropriate semiclassical structure. Assuming some regularity of the interaction potential, we show that the evolution of such an initial data remains close to a Slater determinant, with reduced one-particle density given by the solution of the Hartree-Fock equation with initial data ωN. Our result holds for all (semiclassical) times, and gives effective bounds on the rate of the convergence towards the Hartree-Fock dynamics. 1
A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett. 93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables scales as $\ensuremath{\sim}{N}^{2}$ rather than $\ensuremath{\sim}\text{exp}(N)$ with the basis set size, and the time-dependent Hartree-Fock approximation (TDHF) is recovered in the ``classical'' limit. An approximate closed set of equations of motion for the one- and two-particle reduced density matrices provides a direct generalization of the TDHF.
We investigate the validity of the time-dependent Hartree-Fock (TDHF) approximation for a finite fermion model system. With the help of coherent states we derive equations of motion for the one-particle density, which are of classical Hamiltonian form and can be interpreted in terms of generalized coordinates and momenta. The corresponding trajectories in phase space show transitions between regular and chaotic regimes depending on the parameters of the model. A chaotic behavior indicates a failure of the TDHF approximation because the exact solutions are always regular due to the linearity of the Schr\"odinger equation.