27 research outputs found
Wannier-function approach to spin excitations in solids
We present a computational scheme to study spin excitations in magnetic
materials from first principles. The central quantity is the transverse spin
susceptibility, from which the complete excitation spectrum, including
single-particle spin-flip Stoner excitations and collective spin-wave modes,
can be obtained. The susceptibility is derived from many-body perturbation
theory and includes dynamic correlation through a summation over ladder
diagrams that describe the coupling of electrons and holes with opposite spins.
In contrast to earlier studies, we do not use a model potential with adjustable
parameters for the electron-hole interaction but employ the random-phase
approximation. To reduce the numerical cost for the calculation of the
four-point scattering matrix we perform a projection onto maximally localized
Wannier functions, which allows us to truncate the matrix efficiently by
exploiting the short spatial range of electronic correlation in the partially
filled d or f orbitals. Our implementation is based on the FLAPW method.
Starting from a ground-state calculation within the LSDA, we first analyze the
matrix elements of the screened Coulomb potential in the Wannier basis for the
3d transition-metal series. In particular, we discuss the differences between a
constrained nonmagnetic and a proper spin-polarized treatment for the
ferromagnets Fe, Co, and Ni. The spectrum of single-particle and collective
spin excitations in fcc Ni is then studied in detail. The calculated spin-wave
dispersion is in good overall agreement with experimental data and contains
both an acoustic and an optical branch for intermediate wave vectors along the
[100] direction. In addition, we find evidence for a similar double-peak
structure in the spectral function along the [111] direction.Comment: 16 pages, 11 figures, 5 table
Spectra and total energies from self-consistent many-body perturbation theory
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GW Gamma scheme that includes a nontrivial vertex function and the fundamentally distinct Bethe-Goldstone approach based on the T matrix. The self-consistent Green's function G, as derived from Dyson's equation, is used not only in the self-energy but also to construct the screened interaction W for a model system. For all approximations we observe a similar deterioration of the spectrum, which is not removed by vertex corrections. In particular, satellite peaks are systematically broadened and move closer to the chemical potential. The corresponding total energies are universally raised, independent of the system parameters. Our results, therefore, suggest that any improvement in total energy due to self-consistency, such as for the electron gas in the GW approximation, may be fortuitous. [S0163-1829 (98)05040-1]
Optimized Effective Potential for Extended Hubbard Model
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band
Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly
mapped onto an auxiliary local Kohn-Sham (KS) problem within a
density-functional theory. The mapping provides a new insight into the
interpretation of the KS equations. (i) With an appropriate choice of the basic
variable, there is a universal form of the KS potential, which is applicable
both for the antiferromagnetic and the charge ordered solutions. (ii) The
Kohn-Sham and Hartree-Fock eigenvalues are interconnected by a scaling
transformation. (iii) The band-gap problem is attributed to the derivative
discontinuity of the basic variable as the function of the electron number,
rather than a finite discontinuity of the KS potential. (iv) It is argued that
the conductivity gap and the energies of spin-wave excitations can be entirely
defined by the parameters of the ground state and the KS eigenvalues.Comment: 21 page, 3 figure
Density-matrix functional theory of the Hubbard model: An exact numerical study
A density functional theory for many-body lattice models is considered in
which the single-particle density matrix is the basic variable. Eigenvalue
equations are derived for solving Levy's constrained search of the interaction
energy functional W, which is expressed as the sum of Hartree-Fock energy and
the correlation energy E_C. Exact results are obtained for E_C of the Hubbard
model on various periodic lattices. The functional dependence of E_C is
analyzed by varying the number of sites, band filling and lattice structure.
The infinite one-dimensional chain and one-, two-, or three-dimensional finite
clusters with periodic boundary conditions are considered. The properties of
E_C are discussed in the limits of weak and strong electronic correlations, as
well as in the crossover region. Using an appropriate scaling we observe a
pseudo-universal behavior which suggests that the correlation energy of
extended systems could be obtained quite accurately from finite cluster
calculations. Finally, the behavior of E_C for repulsive (U>0) and attractive
(U<0) interactions are contrasted.Comment: Phys. Rev. B (1999), in pres
Exchange-correlation kernels for excited states in solids
The performance of several common approximations for the exchange-correlation
kernel within time-dependent density-functional theory is tested for elementary
excitations in the homogeneous electron gas. Although the adiabatic
local-density approximation gives a reasonably good account of the plasmon
dispersion, systematic errors are pointed out and traced to the neglect of the
wavevector dependence. Kernels optimized for atoms are found to perform poorly
in extended systems due to an incorrect behavior in the long-wavelength limit,
leading to quantitative deviations that significantly exceed the experimental
error bars for the plasmon dispersion in the alkali metals.Comment: 7 pages including 5 figures, RevTe