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

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

Thermodynamics and excitations of the one-dimensional Hubbard model

We review fundamental issues arising in the exact solution of the one-dimensional Hubbard model. We perform a careful analysis of the Lieb-Wu equations, paying particular attention to so-called `string solutions'. Two kinds of string solutions occur: $\Lambda$ strings, related to spin degrees of freedom and $k-\Lambda$ strings, describing spinless bound states of electrons. Whereas $\Lambda$ strings were thoroughly studied in the literature, less is known about $k-\Lambda$ strings. We carry out a thorough analytical and numerical analysis of $k-\Lambda$ strings. We further review two different approaches to the thermodynamics of the Hubbard model, the Yang-Yang approach and the quantum transfer matrix approach, respectively. The Yang-Yang approach is based on strings, the quantum transfer matrix approach is not. We compare the results of both methods and show that they agree. Finally, we obtain the dispersion curves of all elementary excitations at zero magnetic field for the less than half-filled band by considering the zero temperature limit of the Yang-Yang approach.Comment: 72 pages, 11 figures, revte

Flat-band ferromagnetism induced by off-site repulsions

Density matrix renormalization group method is used to analyze how the nearest-neighbor repulsion V added to the Hubbard model on 1D triangular lattice and a railway trestle (t-t') model will affect the electron-correlation dominated ferromagnetism arising from the interference (frustration). Obtained phase diagram shows that there is a region in smaller-t' side where the critical on-site repulsion above which the system becomes ferromagnetic is reduced when the off-site repulsion is introduced.Comment: 4 pages, RevTex, 6 figures in Postscript, to be published in Phys. Rev.

New results on catalyzed BBN with a long-lived negatively-charged massive particle

It has been proposed that the apparent discrepancies between the inferred primordial abundances of 6Li and 7Li and the predictions of big bang nucleosynthesis (BBN) can be resolved by the existence of a negatively-charged massive unstable supersymmetric particle (X-) during the BBN epoch. Here, we present new BBN calculations with an X- particle utilizing an improved nuclear reaction network including captures of nuclei by the particle, nuclear reactions and beta-decays of normal nuclei and nuclei bound to the X- particles (X-nuclei), and new reaction rates derived from recent rigorous quantum many-body dynamical calculations. We find that this is still a viable model to explain the observed 6Li and 7Li abundances. However, contrary to previous results, neutral X-nuclei cannot significantly affect the BBN light-element abundances. We also show that with the new rates the production of heavier nuclei is suppressed and there is no signature on abundances of nuclei heavier than Be in the X--particle catalyzed BBN model as has been previously proposed. We also consider the version of this model whereby the X- particle decays into the present cold dark matter. We analyze the this paradigm in light of the recent constraints on the dark-matter mass deduced from the possible detected events in the CDMS-II experiment. We conclude that based upon the inferred range for the dark-matter mass, only X- decay via the weak interaction can achieve the desired 7Li destruction while also reproducing the observed 6Li abundance.Comment: 6 pages, 2 figure

Transforming aquatic agricultural systems towards gender equality: a five country review

Aquatic agricultural systems (AAS) are systems in which the annual production dynamics of freshwater and/or coastal ecosystems contribute significantly to total household income. Improving the livelihood security and wellbeing of the estimated 250 million poor people dependent on AAS in Bangladesh, Cambodia, the Philippines, the Solomon Islands and Zambia is the goal of the Worldfish Center-led Consortium Research Program (CRP), “Harnessing the development potential of aquatic agricultural systems for development.” One component expected to contribute to sustainably achieving this goal is enhancing the gender and wider social equity of the social, economic and political systems within which the AAS function. The CRP’s focus on social equity, and particularly gender equity, responds to the limited progress to date in enhancing the inclusiveness of development outcomes through interventions that offer improved availability of resources and technologies without addressing the wider social constraints that marginalized populations face in making use of them. The CRP aims to both offer improved availability and address the wider social constraints in order to determine whether a multi-level approach that engages with individuals, households and communities, as well as the wider social, economic and political contexts in which they function, is more successful in extending development’s benefits to women and other excluded groups. Designing the research in development initiatives to test this hypothesis requires a solid understanding of each CRP country’s social, cultural and economic contexts and of the variations across them. This paper provides an initial input into developing this knowledge, based on a review of literature on agriculture, aquaculture and gender relations within the five focal countries. Before delving into the findings of the literature review, the paper first justifies the expectation that successfully achieving lasting wellbeing improvements for poor women and men dependent on AAS rests in part on advances in gender equity, and in light of this justification, presents the AAS CRP’s conceptual frame

Ferromagnetism in a Hubbard model for an atomic quantum wire: a realization of flat-band magnetism from even-membered rings

We have examined a Hubbard model on a chain of squares, which was proposed by Yajima et al as a model of an atomic quantum wire As/Si(100), to show that the flat-band ferromagnetism according to a kind of Mielke-Tasaki mechanism should be realized for an appropriate band filling in such a non-frustrated lattice. Reflecting the fact that the flat band is not a bottom one, the ferromagnetism vanishes, rather than intensified, as the Hubbard U is increased. The exact diagonalization method is used to show that the critical value of U is in a realistic range. We also discussed the robustness of the magnetism against the degradation of the flatness of the band.Comment: misleading terms and expressions are corrected, 4 pages, RevTex, 5 figures in Postscript, to be published in Phys. Rev. B (rapid communication

Effect of Long-lived Strongly Interacting Relic Particles on Big Bang Nucleosynthesis

It has been suggested that relic long-lived strongly interacting massive particles (SIMPs, or $X$ particles) existed in the early universe. We study effects of such long-lived unstable SIMPs on big bang nucleosynthesis (BBN) assuming that such particles existed during the BBN epoch, but then decayed long before they could be detected. The interaction strength between an $X$ particle and a nucleon is assumed to be similar to that between nucleons. We then calculate BBN in the presence of the unstable neutral charged $X^0$ particles taking into account the capture of $X^0$ particles by nuclei to form $X$-nuclei. We also study the nuclear reactions and beta decays of $X$-nuclei. We find that SIMPs form bound states with normal nuclei during a relatively early epoch of BBN. This leads to the production of heavy elements which remain attached to them. Constraints on the abundance of $X^0$ particles during BBN are derived from observationally inferred limits on the primordial light element abundances. Particle models which predict long-lived colored particles with lifetimes longer than $\sim$ 200 s are rejected based upon these constraints.Comment: 19 pages, 4 figure

Breakdown of a Mott insulator -- non-adiabatic tunneling mechanism

Time-dependent nonequilibrium properties of a strongly correlated electron system driven by large electric fields is obtained by means of solving the time-dependent Schr\"odinger equation for the many-body wave function numerically in one dimension. While the insulator-to-metal transition depends on the electric field and the interaction, the metallization is found to be described in terms of a universal Landau-Zener quantum tunneling among the many-body levels. These processes induces current oscillation for small systems, while give rise to finite resistivity through dissipation for larger systems/on longer time scales.Comment: 5 pages, 5 figures, version to appear in Phys.Rev.Let