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Journal of Mathematical Physics

Generalization of Lieb's variational principle to Bogoliubov–Hartree–Fock theory

Volker Bach, Sébastien Breteaux, Hans Konrad Knörr, Edmund Menge

Published Jan 1, 2014• 9 citations
Publisher

Abstract

In its original formulation, Lieb's variational principle holds for fermion systems with purely repulsive pair interactions. As a generalization we prove for both fermion and boson systems with semi-bounded Hamiltonian that the infimum of the energy over quasifree states coincides with the infimum over pure quasifree states. In particular, the Hamiltonian is not assumed to preserve the number of particles. To shed light on the relation between our result and the usual formulation of Lieb's variational principle in terms of one-particle density matrices, we also include a characterization of pure quasifree states by means of their generalized one-particle density matrices.

DOI
10.1063/1.4853875

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In its original formulation, Lieb's variational principle holds for fermion systems with purely repulsive pair interactions. As a generalization we prove for both fermion and boson systems with semi-bounded Hamiltonian that the infimum of the energy over quasifree states coincides with the infimum over pure quasifree states. In particular, the Hamiltonian is not assumed to preserve the number of particles. To shed light on the relation between our result and the usual formulation of Lieb's variational principle in terms of one-particle density matrices, we also include a characterization of pure quasifree states by means of their generalized one-particle density matrices.
In the spirit of the generalized one-particle density matrix for fermions, we introduce generalized one- and two-particle density matrices to state representability conditions up to second order for boson systems without assuming particle number-conservation. Furthermore, we show for both particle species that, for a semibounded Hamiltonian, the in?mum of the variation of the energy functional w.r.t quasifree states coincides with the one of a variation over pure quasifree states. Moreover, it is proven for fermions that only pure quasifree states have a generalized 1-pdm that is a projection, and a similar statement for bosons.
: The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient formulation of a generalized Hartree-Fock variational principle, which includes the BCS theory as a special case. While this generalization is not new, it is not well known and we begin by elucidating it. The Hubbard model, with its particle-hole symmetry, is well suited to exploring this theory because BCS states for the attractive model turn into usual HF states for the repulsive model. We rigorously determine the true, unrestricted minimizers for zero and for nonzero temperature in several cases, notably the half-filled band. For the cases treated here, we can exactly determine all broken and unbroken spatial and gauge symmetries of the Hamiltonian. This work was supported in part by Sonderforschungsbereich 288 of the Deutsche Forschungsgemeinschaft...
The density matrix of von Neumann can be used to formulate an exact variational principle for quantum statistics which embodies the principle of maximization of entropy. Using the formalism of second quantization, we can write this variational principle for fermions or bosons and can then derive from it an approximate variational procedure which yields the particle states of a system of interacting bosons or fermions as well as the distribution of particles in these states. These equations yield the generalization of the Hartree-Fock equations for nonzero temperature and the corresponding extension to bosons.
In parallel with standard density-functional theory, we study the energy of the ground state of a finite many-body system as a functional of the one-particle density matrix. We show that the formulation of a variational principle that is valid beyond the Hartree-Fock limit requires that two-body correlations be included not only in the ground-state energy but also in the constraints. As an illustration, we apply a linear-response argument to derive formulas for first-order corrections to the Hartree-Fock density matrix. Further analysis suggests an approach in terms of the density matrix of an independent-particle system, which can be introduced by the application of an alternative variational principle. This approach is reminiscent of Kohn-Sham theory, but the effective external potential is not required to be local. This variational method can be implemented in a systematic fashion by means of the linked-cluster expansion. In an appendix we study a variant of the Hohenberg-Kohn theorem for nonlocal potentials.
The derivation of effective evolution equations is central to the study of non-stationary quantum many-body systems, and widely used in contexts such as superconductivity, nuclear physics, Bose–Einstein condensation and quantum chemistry. We reformulate the Dirac–Frenkel approximation principle in terms of reduced density matrices and apply it to fermionic and bosonic many-body systems. We obtain the Bogoliubov–de Gennes and Hartree–Fock–Bogoliubov equations, respectively. While we do not prove quantitative error estimates, our formulation does show that the approximation is optimal within the class of quasifree states. Furthermore, we prove well-posedness of the Bogoliubov–de Gennes equations in energy space and discuss conserved quantities.
The many-boson system with repulsive interactions is treated by a variational method based on a variational trial state of an exponential pair-excitation type obtained by a generalization of that of Bogoliubov; the treatment is closely related to an intermediate-coupling approximation with respect to pairs. The nonlinear integral equation which determines the variational ground state is derived, and various properties of this ground state and the associated excited states are examined. The resultant low-lying spectrum lies below that of Bogoliubov by an amount proportional to the total number of particles. The variational principle is shown to produce rigorous energy eigenvalue differences for the pair part of the Hamiltonian. The variational states, however, still exhibit unphysical features characteristic of pair-excitation states: The pair correlation function does not go to zero at zero particle separation and the phonon spectrum exhibits a gap above the ground state. It is suggested that these features can be removed by using states which take into account excitation of momentum-conserving groups of more than two particles.