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arXiv:1008.4130 · Physical Review Letters

Effective 3-Body Interaction for Mean-Field and Density-Functional Theory

Alexandros Gezerlis, G. F. Bertsch

Published Nov 17, 2010• 16 citations
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Abstract

Density functionals for nuclei usually include an effective 3-body interaction that depends on a fractional power of the density. Using insights from the many-body theory of the low-density two-component Fermi gas, we consider a new, nonlocal, form for the energy functional that is consistent with the Fock-space representation of interaction operators. In particular, there is a unique spatially nonlocal generalization of the contact form of the interaction that preserves the ρ(7/3) density dependence required by the many-body theory. We calculate the ground-state energies for particles in a harmonic trap by using the nonlocal induced 3-body interaction and compare them to numerically accurate Green's function Monte Carlo calculations. Using no free parameters, we find that a nonlocality in the space domain provides a better description of the weak-coupling regime than the local-density approximation.

DOI
10.1103/physrevlett.105.212501

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Density functionals for nuclei usually include an effective 3-body interaction that depends on a fractional power of the density. Using insights from the many-body theory of the low-density two-component Fermi gas, we consider a new, nonlocal, form for the energy functional that is consistent with the Fock-space representation of interaction operators. In particular, there is a unique spatially nonlocal generalization of the contact form of the interaction that preserves the ρ(7/3) density dependence required by the many-body theory. We calculate the ground-state energies for particles in a harmonic trap by using the nonlocal induced 3-body interaction and compare them to numerically accurate Green's function Monte Carlo calculations. Using no free parameters, we find that a nonlocality in the space domain provides a better description of the weak-coupling regime than the local-density approximation.
We recently proposed a nonlocal form for the 3-body induced interaction that is consistent with the Fock space representation of interaction operators but leads to a fractional power dependence on the density. Here we examine the implications of the nonlocality for the excitation spectrum. In the two-component weakly interacting Fermi gas, we find that it gives an effective mass that is comparable to the one in many-body perturbation theory. Applying the interaction to nuclear matter, it predicts a huge enhancement to the effective mass. Since the saturation of nuclear matter is partly due to the induced 3-body interaction, fitted functionals should treat the effective mass as a free parameter, unless the 2- and 3-body contributions are determined from basic theory.
We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.
Nuclear many-body systems, ranging from nuclei to neutron stars, are some of the most interesting physical phenomena in our universe, and quantum Monte Carlo (QMC) approaches are among the most accurate many-body methods currently available to study them. In recent decades, interactions derived from chiral effective field theory (EFT) have been widely adopted in the study of nuclear many-body systems. One drawback of the QMC approach is the requirement that the nuclear interactions need to be local, whereas chiral EFT interactions usually contain nonlocalities. In this work, we leverage the capability of computing second-order perturbative corrections to the ground-state energy in order to develop a self-consistent approach to including nonlocal operators in QMC calculations. We investigate both the deuteron and the neutron-matter equation of state in order to show the robustness of our technique and pave the way for future QMC calculations at higher orders in the EFT, where nonlocal operators cannot be avoided.
Effective theories are a controlled approach to making approximations in physics. We describe here work on two applications of effective theory techniques in few-body physics, specifically to nuclear and atomic systems.First, we analytically reduce the chiral three-nucleon interaction at NNLO to a density-dependent effective two-body potential by summing the third particle over the states of a spin-symmetric Fermi gas. Results are given for the potential in momentum space and in coordinate space, where the potential is seen to be nonlocal. An expansion of the potential in the difference of the nonlocal coordinates is made in order to arrive at a fully local effective two-body potential. We then explore the two-body spectra of spin-1/2 fermions in isotropic harmonic traps with external spin-orbit potentials and short range two-body interactions. Using a truncated basis of total angular momentum eigenstates, which is known to be equivalent to an effective theory when the atomic gas is harmonically confined, nonperturbative results are presented for experimentally realistic forms of the spin-orbit coupling: a pure Rashba coupling, Rashba and Dresselhaus couplings in equal parts, and a Weyl-type coupling. The technique is easily adapted to bosonic systems and other forms of spin-orbit coupling.
We apply the configuration-interaction method to calculate the spectra of two-component Fermi systems in a harmonic trap, studying the convergence of energies at the unitary interaction limit. We find that for a fixed regularization of the two-body interaction the convergence is exponential or better in the truncation parameter of the many-body space. However, the conventional regularization is found to have poor convergence in the regularization parameter, with an error that scales as a low negative power of this parameter. We propose a new regularization of the two-body interaction that produces exponential convergence for systems of three and four particles. We estimate the ground-state energy of the four-particle system to be (5.045 +/- 0.003) variant Planck's constant over 2 pi omega.
A density-functional theory is developed for fermions in one dimension, interacting via a $\ensuremath{\delta}$ function. Such systems provide a natural testing ground for questions of principle, as the local-density approximation should be highly accurate since for this interaction type the exchange contribution to the local-density approximation is intrinsically self-interaction-free. The exact-exchange contribution to the total energy is a local functional of the density. A local-density approximation for correlation is obtained using perturbation theory and Bethe ansatz results for the one-dimensional contact-interacting uniform Fermi gas. The ground-state energies are calculated for two finite systems, the analogs of helium and of Hooke's atom. The local-density approximation is shown to be excellent as expected.