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Physical Review A

Antisymmetrization of a mean-field theory of collisions

BERTRAND G. GIRAUD, M.A. Nagarajan, C. J. Noble

Published Aug 1, 1986• 14 citations
Publisher

Abstract

For a system of N fermions with Hamiltonian scrH we evaluate matrix elements of the T matrix between arbitrary Slater determinants \ensuremath{\Vert}\ensuremath{\chi}〉,\ensuremath{\Vert}\ensuremath{\chi}'〉. The resulting variational equations are driven Hartree-Fock-like equations, with source terms as right-hand sides, due to the ``channels'' \ensuremath{\Vert}\ensuremath{\chi}〉,\ensuremath{\Vert}\ensuremath{\chi}'〉. The validity of this mean-field approximation is illustrated by a numerical example.

DOI
10.1103/physreva.34.1034

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For a system of N fermions with Hamiltonian scrH we evaluate matrix elements of the T matrix between arbitrary Slater determinants \ensuremath{\Vert}\ensuremath{\chi}〉,\ensuremath{\Vert}\ensuremath{\chi}'〉. The resulting variational equations are driven Hartree-Fock-like equations, with source terms as right-hand sides, due to the ``channels'' \ensuremath{\Vert}\ensuremath{\chi}〉,\ensuremath{\Vert}\ensuremath{\chi}'〉. The validity of this mean-field approximation is illustrated by a numerical example.
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.
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
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.
The time-dependent Hartree-Fock equations are derived from a variational principle for the general N-body action of a Slater determinant of single-electron orbitals. The variational principle generalizes commonly used variational treatments based on reduced two-body actions. The self-consistent field equations are found to contain time-dependent corrections to the standard mean-field interactions. Their physical significance is discussed and a time-dependent phase shift to the Slater determinant is obtained that properly accounts for the total interaction energy in the mean-field approach.
We introduce a new method for deriving the time-dependent Hartree or Hartree-Fock equations as an effective mean-field dynamics from the microscopic Schrödinger equation for fermionic many-particle systems in quantum mechanics. The method is an adaption of the method used in Pickl (Lett. Math. Phys. 97 (2) 151–164 2011 ) for bosonic systems to fermionic systems. It is based on a Gronwall type estimate for a suitable measure of distance between the microscopic solution and an antisymmetrized product state. We use this method to treat a new mean-field limit for fermions with long-range interactions in a large volume. Some of our results hold for singular attractive or repulsive interactions. We can also treat Coulomb interaction assuming either a mild singularity cutoff or certain regularity conditions on the solutions to the Hartree(-Fock) equations. In the considered limit, the kinetic and interaction energy are of the same order, while the average force is subleading. For some interactions, we prove that the Hartree(-Fock) dynamics is a more accurate approximation than a simpler dynamics that one would expect from the subleading force. With our method we also treat the mean-field limit coupled to a semiclassical limit, which was discussed in the literature before, and we recover some of the previous results. All results hold for initial data close (but not necessarily equal) to antisymmetrized product states and we always provide explicit rates of convergence.