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Journal of the Physical Society of Japan

Current–Density Functional Theory for the Superconductor and Its Exchange–Correlation Energy Functional

Katsuhiko Higuchi, Hiroyasu Niwa, Masahiko Higuchi

Published Sep 12, 2017• 8 citations
Publisher

Abstract

We present the current–density functional theory for the superconductor immersed in the magnetic field. The order parameter of the superconducting state, transverse component of the paramagnetic current–density, and electron density are chosen as basic variables that uniquely determine the equilibrium properties of the system. In order to construct this theory, the development of the approximate form of the exchange–correlation (xc) energy functional is indispensable as well as the derivation of the effective single-particle equation which makes it possible to reproduce the equilibrium densities mentioned above. The rigorous expression of the xc-energy functional is derived using the technique of the coupling-constant integration. Furthermore, the approximate form of the xc energy functional is proposed such that the energy gap resulting from the effective single-particle equation is consistent with the attractive interaction energy of the system.

DOI
10.7566/jpsj.86.104705

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•Jan 1, 2018•2 citations
We present the current–density functional theory for the superconductor immersed in the magnetic field. The order parameter of the superconducting state, transverse component of the paramagnetic current–density, and electron density are chosen as basic variables that uniquely determine the equilibrium properties of the system. In order to construct this theory, the development of the approximate form of the exchange–correlation (xc) energy functional is indispensable as well as the derivation of the effective single-particle equation which makes it possible to reproduce the equilibrium densities mentioned above. The rigorous expression of the xc-energy functional is derived using the technique of the coupling-constant integration. Furthermore, the approximate form of the xc energy functional is proposed such that the energy gap resulting from the effective single-particle equation is consistent with the attractive interaction energy of the system.
We present the current-density functional theory for the superconductor immersed in the magnetic field. The order parameter of the superconducting state, transverse component of the paramagnetic current-density, and electron density are chosen as basic variables that uniquely determine the equilibrium properties of the system. In order to construct this theory, the development of the approximate form of the exchange-correlation (xc) energy functional is indispensable as well as the derivation of the effective single-particle equation which makes it possible to reproduce the equilibrium densities mentioned above. The rigorous expression of the xc-energy functional is derived using the technique of the coupling-constant integration. Furthermore, the approximate form of the xc energy functional is proposed such that the energy gap resulting from the effective single-particle equation is consistent with the attractive interaction energy of the system.
Abstract A finite-temperature current-density functional theory for bosonic superfluids (sf-CDFT) in the thermal equilibrium state is proposed herein. In the sf-CDFT, hydrodynamic physical quantities, such as particle number density, current density, and the order parameter of the Bose–Einstein condensation, are chosen as the basic variables. This theory enables the simultaneous reproduction of the particle number and current densities of both the superfluid and normal fluid components with incorporating effects of the interaction between these components. Specifically, these components are determined by solving two single-particle equations, i.e., the Gross–Pitaevskii–Kohn–Sham and Kohn–Sham equations. Furthermore, using the continuity equation of superfluids, we present the sum rule for the exchange-correlation energy functional of the sf-CDFT, which is useful for developing the approximate form.
We present an ab initio theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $\ensuremath{\gamma}$ and the anomalous density $\ensuremath{\chi}$, on the other. This formalism for superconductivity yields the existence of a universal functional ${\mathfrak{F}}_{\ensuremath{\beta}}[\ensuremath{\gamma},\ensuremath{\chi}]$ for the superconductor ground state, whose unique properties we derive. We then prove the existence of a Kohn-Sham system at finite temperature and derive the corresponding Bogoliubov--de Gennes--type single-particle equations. By adapting the decoupling approximation from density functional theory for superconductors we bring these equations into a computationally feasible form. Finally, we use the existence of the Kohn-Sham system to extend the Sham-Schl\"uter connection and derive a first exchange-correlation functional for our theory. This reduced density matrix functional theory for superconductors has the potential of overcoming some of the shortcomings and fundamental limitations of density functional theory of superconductivity.
A fermion system with a simple attractive interaction is discussed with the aid of time-dependent correlation functions. Although perturbation theory is inapplicable, a sequence of correlation approximations described in the first paper of this series can be employed. The lowest approximation in the sequence expresses the two-particle correlation function in terms of single-particle functions and leads to the Hartree approximation; the second expresses three-particle correlation function in terms of one- and two-particle correlation functions and leads to the time-dependent correlation functions that characterize the super-conducting model of Bardeen, Cooper, and Schrieffer. In the second section of this paper these correlation functions are determined and the thermodynamic properties of the superconductor are calculated from them.In the third section of the paper, the electromagnetic effects of the superconductor predicted by the Bardeen-Cooper-Schrieffer time-dependent correlation functions are considered. Their unsatisfactory description of current conservation is indicated and overcome in the fourth section by a more accurate solution valid at nonvanishing temperature. This solution predicts different diffusive properties but the same Meissner effect and superconductive behavior, since the longitudinal current correlation function is modified while the transverse current correlation functions is not.The fifth section of the paper is devoted to the properties of a pure superconductor which depend on the lifetimes of the single-particle excitations. The effect of these lifetimes on the static electrical conductivity is determined, and it is shown that they do not destroy supercurrents although they eliminate a gap in the single-particle excitation spectrum. Their effect on the thermal conductivity is also calculated using heat current correlation functions. It is shown that a model which treats the lifetime of the single-particle excitation due to lattice interactions as constant yields results in agreement with observed thermal conductivities.
We have recently proposed an approximation for the dynamical exchange-correlation (XC) potentials of time-dependent current-density functional theory beyond the local density approximation [Phys. Rev. Lett. 97, 036403 (2006)]. The novel feature of the approximation is that the dependence of the dynamical XC potentials upon the density gradient and other inhomogeneity parameters (e.g., the Laplacian of the density and the kinetic energy density) is introduced by applying the generalized gradient approximation (GGA) and meta-GGA to the calculation of the XC stress tensor. The scheme may allow a more accurate treatment of the dynamical properties of an inhomogeneous system, while reducing to the exact form for slowly varying densities and slowly varying external potentials. In this work, we present in detail the derivation of this XC potential, spell out the underlying assumptions, and explain their physical basis.
The physics of interacting many-body systems is a very complex and challenging subject. Therefore one in general needs to use simplified models and approximate methods for studying these systems theoretically. In this work we study the exchange-correlation (xc) potential for the Hubbard-Holstein (HH) model for the application of Density Functional Theory (DFT) to the same. The Hohenberg-Kohn theorem and the two sets of Kohn-Sham equations are derived for the HH-model extending a procedure outlined in previous work. The xc-potentials for the fermions and bosons respectively are then derived analytically as functions of the density nnn and phononic displacement xxx for a single HH-site in contact with a heat bath, generalizing the procedure for the pure Hubbard model. The potential for the HH-site is found to have a smaller gap at half filling than for the Hubbard model, due to a rescaling of the effective electron-electron interaction. It also has an additional term linear in (n−1)(n-1)(n−1). The xc-potentials are used to study two simple systems, an Andersson impurity dimer and a four-site chain of HH-sites. The results are compared to those of an exact solution and to the Hartree-Fock (HF) solution. For the dimer the DFT-method performs consistently better than the HF-method, while the results for the chain are more ambiguous. However, the central result of this thesis is to produce xc-potentials for an infinitely coordinated Bethe lattice, using Dynamical Mean Field Theory (DMFT). The potentials for a small but representative set of interaction parameters are presented and compared to the analytical potential. The potentials are similar in that they do not exhibit much structure, and they behave very similarly far from half filling. Close to half filling they show more differences, as the analytic potential is always discontinuous around half filling while the potential attained via DMFT is only discontinuous for large electron-electron interactions.