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Journal of Mathematical Physics

Sum rules and density waves spectrum for nonrelativistic fermions

A. Cintio, G. Morchio

Published Apr 1, 2009• 3 citations
Publisher

Abstract

Frequency sum rules are derived in extended quantum systems of nonrelativistic fermions from a minimal set of assumptions on dynamics in infinite volume, for ground and thermal states invariant under space translations or a lattice subgroup. For the jellium Coulomb model, they imply the one point result for the plasmon energy spectrum in the zero momentum limit. In the presence of a uniform magnetic field, they allow for a rigorous derivation of the gyroplasmon spectrum, as a pure point spectrum, in the same limit. For all potentials with integrable second derivatives, the density wave energy spectrum is shown to converge, in the limit of large wavelength, to a point measure at zero frequency, for any number of fermion fields. ⟨ω2(k)⟩∼k2 for potentials with r2∂i∂jV integrable, ⟨ω2(k)⟩∼kα−d+2 for potentials decaying at infinity as 1/rα, d−2<α<d, d the space dimensions. For one component models with short range interactions, the fourth moment of the frequency is derived and expressed, at lowest order in k, in terms of the three point correlation function of the density.

DOI
10.1063/1.3100756

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Frequency sum rules are derived in extended quantum systems of nonrelativistic fermions from a minimal set of assumptions on dynamics in infinite volume, for ground and thermal states invariant under space translations or a lattice subgroup. For the jellium Coulomb model, they imply the one point result for the plasmon energy spectrum in the zero momentum limit. In the presence of a uniform magnetic field, they allow for a rigorous derivation of the gyroplasmon spectrum, as a pure point spectrum, in the same limit. For all potentials with integrable second derivatives, the density wave energy spectrum is shown to converge, in the limit of large wavelength, to a point measure at zero frequency, for any number of fermion fields. ⟨ω2(k)⟩∼k2 for potentials with r2∂i∂jV integrable, ⟨ω2(k)⟩∼kα−d+2 for potentials decaying at infinity as 1/rα, d−2<α<d, d the space dimensions. For one component models with short range interactions, the fourth moment of the frequency is derived and expressed, at lowest order in k, in terms of the three point correlation function of the density.
Frequency sum rules are derived in extended quantum systems of non relativistic fermions from a minimal set of assumptions on dynamics in infinite volume, for ground and thermal states invariant under space translations or a lattice subgroup. For the jellium Coulomb model, they imply the one point result for the plasmon energy spectrum in the zero momentum limit. In general, the density waves energy spectrum is shown to converge, in the limit of large wavelenght, to a point measure at zero frequency, for any number of fermion fields and potentials with integrable second derivatives. For low momentum, ~ k^2 for potentials V with r^2 d_i d_j V integrable, ~ k^{a-d+2} for potentials decaying at infinity as 1/r^a, d-2 < a < d, d the space dimensions. For one component models with short range interactions, the fourth momentum of the frequency is expressed, at lowest order in k, purely in terms of the three point correlation function of the density.
Spectral moment sum rules are presented for the inhomogeneous many-body problem described by the fermionic Falicov-Kimball or Hubbard models. These local sum rules allow for arbitrary hoppings, site energies, and interactions. They can be employed to quantify the accuracy of numerical solutions to the inhomogeneous many-body problem such as strongly correlated multilayered devices, ultracold atoms in an optical lattice with a trap potential, strongly correlated systems that are disordered, or systems with nontrivial spatial ordering such as a charge-density wave or a spin-density wave. We also show how the spectral moment sum rules determine the asymptotic behavior of the Green function, self-energy, and dynamical mean field when applied to the dynamical mean-field theory solution of the many-body problem. In particular, we illustrate in detail how one can dramatically reduce the number of Matsubara frequencies needed to solve the Falicov-Kimball model while still retaining high precision, and we sketch how one can incorporate these results into Hirsch-Fye quantum Monte Carlo solvers for the Hubbard (or more complicated) models. Since the solution of inhomogeneous problems is significantly more time consuming than periodic systems, efficient use of these sum rules can provide a dramatic speed up in the computational time required to solve the many-body problem. We also discuss how these sum rules behave in nonequilibrium situations as well, where the Hamiltonian has explicit time dependence due to a driving field or due to the time-dependent change in a parameter such as the interaction strength or the origin of the trap potential.
The problem of the ground state of the electronic system in the Hubbard model for U=∞ is discussed. The author investigates the normal (singlet or nonmagnetic) N state of the electronic system over the entire range of electron densities n⩽1. It is shown that the energy of the N state ɛ 0 (1) (n) in a one-particle approximation, such as (e.g.) the extended Hartree-Fock approximation, is lower than the energy of the saturated ferromagnetic FM state ɛ FM(n) for all n. The dynamic magnetic susceptibility is calculated in the random phase approximation, and it is shown that the N state is stable over the entire range of electron densities: The static susceptibility (ω=0) does not have a band singularity in the zero-wave vector limit q→0. A formally exact representation is obtained for the mass operator of the one-particle Green’s function, and an approximation of this operator is proposed: M k(E)⋍λF(E), where λ=n(1−n)/(1−n/2)z is the kinematic interaction parameter, z is the number of nearest neighbors, and F(E) is the total single-site Green’s function. For an elliptical density of states the integral equation for F(E) is solved exactly, ad it is shown that the spectral intensity rigorously satisfies the sum rule. The calculated energy of the strongly correlated N state ɛ 0(n)<ɛ FM(n) for all n, and in light of this relationship the author discusses the hypothesis that the ground state of the system is the normal (singlet) state in the thermodynamic limit. The electron distribution function at T=0 differs significantly from the Fermi step; it is “smeared” along the entire energy spectrum, and discontinuities do not occur in the region of the chemical potential m.
Time-dependent quantal density-functional theory (Q-DFT) is a description of the s-system of noninteracting fermions with electronic density equivalent to that of Schr\"odinger theory, in terms of fields whose sources are quantum-mechanical expectations of Hermitian operators. The theory delineates and defines the contribution of each type of electron correlation to the local electron-interaction potential ${\ensuremath{\nu}}_{\mathrm{ee}}(\mathbf{r},t)$ of the s system. These correlations are due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects, the latter two resulting, respectively, from the difference in kinetic energy and current density between the interacting Schr\"odinger and noninteracting systems. We employ Q-DFT to prove the following sum rules and properties of the s system: (i) the components of the potential due to these correlations separately exert no net force on the system; (ii) the torque of the potential is finite and due solely to correlation-current-density effects; (iii) two sum rules involving the curl of the dynamic electron-interaction kernel defined as the functional derivative of ${\ensuremath{\nu}}_{\mathrm{ee}}(\mathbf{r},t)$ are derived and shown to depend on the frequency dependent correlation-current-density effect. Furthermore, via adiabatic coupling constant (\ensuremath{\lambda}) perturbation theory, we prove: (iv) the exchange potential ${\ensuremath{\nu}}_{x}(\mathbf{r},t)$ is the work done in a conservative field representative of Pauli correlations and lowest-order $O(\ensuremath{\lambda})$ correlation-kinetic and correlation-current-density effects; (v) the correlation potential ${\ensuremath{\nu}}_{c}(\mathbf{r},t)$ commences in $O({\ensuremath{\lambda}}^{2}),$ and, at each order, it is the work done in a conservative field representative of Coulomb correlations and correlation-kinetic and correlation-current-density effects; (vi) we derive the integral virial theorem relating ${\ensuremath{\nu}}_{\mathrm{ee}}(\mathbf{r},t)$ to the electron-interaction and correlation-kinetic energy for arbitrary coupling constant strength \ensuremath{\lambda}, and show there are no explicit correlation-current-density contributions to the energy. From this integral virial theorem we (vii) obtain the fully interacting $(\ensuremath{\lambda}=1)$ and exchange-only $(\ensuremath{\lambda}=0)$ integral virial theorems as special cases, the latter showing there is no explicit correlation-kinetic contribution to the exchange energy; and (viii) write expressions for the electron-interaction and correlation-kinetic actions for arbitrary coupling constant \ensuremath{\lambda} in terms of the corresponding fields.
We derive and discuss sets of sum rules relating to the density fluctuation operator and to the single-particle creation and annihilation operators in a superfluid of charged bosons. The physical interpretation of the particle - particle and particle - density sum rules hinges on the single-particle excitation spectrum at long wavelengths having a gap equal to the plasma frequency in the presence of the Bose - Einstein condensate. This spectral property is shown to follow from the Hugenholtz - Pines relation for the chemical potential in terms of the half-diagonal two-body density matrix. Data on this density matrix are obtained by quantum Monte Carlo methods and are used to check the self-consistency between the Hugenholtz - Pines relation and the value of the chemical potential calculated from the ground-state energy. We also tabulate the contributions from the plasmon and from multiparticle excitations to various matrix elements and sum rules at long wavelengths.
We investigate the electronic properties of the boson mode in a three-point fermion loop. In this framwork, the single-particle excitation and the many-body local (in imaginary time and momentum space) field effects are investigated in IR or UV limits with the density fluctuation induced by external potential (or bosonic frequency). While in the limit of vanishing effect of external potential, which is equivalent to UV limit of the fermionic frequency, the conserving approximation can be applied together with the Luttinger-Ward analysis, in which case the anomalous contribution to the fermion self-energy or the expectation value of many-body interaction term, which is g2⟨Δ†Δ⟩g^{2}\langle Δ^†Δ\rangleg2⟨Δ†Δ⟩ (ggg is the irreducible particle-particle vertex and ΔΔΔ is the boson field operator), vanishes, and results in a Hartree-Fock type momentum- and frequency-independent fermion self-energy. The correlator ⟨Δ†Δ⟩\langleΔ^†Δ\rangle⟨Δ†Δ⟩ is positive which can be obtained through the local moment sum rule of dynamical susceptibility.