A self-consistent first-principles calculation scheme for correlated electron systems

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an auxiliary interacting Fermion system. A short-range Hubbard-type interaction is introduced by a rigorous manner with a residual term for the exchange-correlation energy. The Hubbard term is determined uniquely by referencing the density fluctuation at a selected localized orbital. This strategy to obtain an extension of the Kohn-Sham scheme provides a self-consistent electronic structure calculation for the materials design. Introducing an approximation for the residual exchange-correlation energy functional, we have the LDA+U energy functional. Practical self-consistent calculations are exemplified by simulations of Hydrogen systems, i.e. a molecule and a periodic one-dimensional array, which is a proof of existence of the interaction strength U as a continuous function of the local fluctuation and structural parameters of the system.Comment: 23 pages, 8 figures, to appear in J. Phys. Condens. Matte

Determination of Boundary Scattering, Intermagnon Scattering, and the Haldane Gap in Heisenberg Chains

Low-lying magnon dispersion in a S=1 Heisenberg antiferromagnetic (AF) chain is analyzed using the non-Abelian DMRG method. The scattering length $a_{\rm b}$ of the boundary coupling and the inter-magnon scattering length $a$ are determined. The scattering length $a_{\rm b}$ is found to exhibit a characteristic diverging behavior at the crossover point. In contrast, the Haldane gap $\Delta$, the magnon velocity $v$, and $a$ remain constant at the crossover. Our method allowed estimation of the gap of the S=2 AF chain to be $\Delta = 0.0891623(9)$ using a chain length longer than the correlation length $\xi$.Comment: 6 pages, 3 figures, 1 table, accepted in Phys. Rev.

Updated constraint on a primordial magnetic field during big bang nucleosynthesis and a formulation of field effects

A new upper limit on the amplitude of primordial magnetic field (PMF) is derived by a comparison between a calculation of elemental abundances in big bang nucleosynthesis (BBN) model and the latest observational constraints on the abundances. Updated nuclear reaction rates are adopted in the calculation. Effects of PMF on the abundances are consistently taken into account in the numerical calculation with the precise formulation of changes in physical variables. We find that abundances of 3He and 6Li increase while that of 7Li decreases when the PMF amplitude increases, in the case of the baryon-to-photon ratio determined from the measurement of cosmic microwave background radiation. We derive a constraint on the present amplitude of PMF, i.e., B(0)<1.5 micro G [corresponding to the amplitude less than 2.0x10^{11} G at BBN temperature of T=10^9 K] based on the rigorous calculation.Comment: 26 pages, 4 figures, new observation of D/H ratio adopted, tighter constraint derived, Sec. IV modified, accepted for publication in PR

Theorems on ground-state phase transitions in Kohn-Sham models given by the Coulomb density functional

Some theorems on derivatives of the Coulomb density functional with respect to the coupling constant $\lambda$ are given. Consider an electron density $n_{GS}({\bf r})$ given by a ground state. A model Fermion system with the reduced coupling constant, $\lambda<1$, is defined to reproduce $n_{GS}({\bf r})$ and the ground state energy. Fixing the charge density, possible phase transitions as level crossings detected in a value of the reduced density functional happen only at discrete points along the $\lambda$ axis. If the density is $v$-representable also for $\lambda<1$, accumulation of phase transition points is forbidden when $\lambda\rightarrow 1$. Relevance of the theorems for the multi-reference density functional theory is discussed.Comment: 19 page

Spectral function of the spiral spin state in the trestle and ladder Hubbard model

Eder and Ohta have found a violation of the Luttinger rule in the spectral function for the t-t'-J model, which was interpreted as a possible breakdown of the Tomonaga-Luttinger(TL) description in models where electrons can pass each other. Here we have computed the spin correlation along with the spectral function for the one-dimensional t-t' Hubbard model and two-leg Hubbard ladder. By varying the Hubbard U we have identified that such a phenomenon is in fact a spinless-fermion-like behavior of holes moving in a spiral spin configuration that has a spin correlation length of the system size.Comment: 3 pages, RevTex, 8 figures in Postscript, to be published in Phys. Rev. B (rapid communication

Spin-twist driven persistent current in a strongly correlated two-dimensional electron system: a manifestation of the gauge field

A persistent current, coupled with the spin state, of purely many-body origin is shown to exist in Nagaoka's ferromagnetic state in two dimensions (2D). This we regard as a manifestation of a gauge field, which comes from the surrounding spin configuration and acts on the hole motion, being coupled to the Aharonov-Bohm flux. This provides an example where the electron-electron interaction exerts a profound effect involving the spins in clean two-dimensional lattice systems in sharp contrast to continuum or spinless fermion systems.Comment: 11 pages, typeset using Revtex 3.0, Phys. Rev. B in press, 2 figures available upon request at [email protected]