Electronic states and pairing symmetry in the two-dimensional 16 band d-p model for iron-based superconductor

The electronic states of the FeAs plane in iron-based superconductors are investigated on the basis of the two-dimensional 16-band d-p model, where the tight-binding parameters are determined so as to fit the band structure obtained by the density functional calculation for LaFeAsO. The model includes the Coulomb interaction on a Fe site: the intra- and inter-orbital direct terms U and U', the exchange coupling J and the pair-transfer J'. Within the random phase approximation (RPA), we discuss the pairing symmetry of possible superconducting states including s-wave and d-wave pairing on the U'-J plane.Comment: 2 pages, 4 figures; Proceedings of the Int. Symposium on Fe-Oxipnictide Superconductors (Tokyo, 28-29th June 2008

Editors’ Introduction to [Algorithmic Learning Theory: 18th International Conference, ALT 2007, Sendai, Japan, October 1-4, 2007. Proceedings]

Learning theory is an active research area that incorporates ideas, problems, and techniques from a wide range of disciplines including statistics, artificial intelligence, information theory, pattern recognition, and theoretical computer science. The research reported at the 18th International Conference on Algorithmic Learning Theory (ALT 2007) ranges over areas such as unsupervised learning, inductive inference, complexity and learning, boosting and reinforcement learning, query learning models, grammatical inference, online learning and defensive forecasting, and kernel methods. In this introduction we give an overview of the five invited talks and the regular contributions of ALT 2007

Spin fluctuations probed by NMR in paramagnetic spinel LiV2_2O4_4: a self-consistent renormalization theory

Low frequency spin fluctuation dynamics in paramagnetic spinel LiV$_2$O$_4$, a rare 3$d$-electron heavy fermion system, is investigated. A parametrized self-consistent renormalization (SCR) theory of the dominant AFM spin fluctuations is developed and applied to describe temperature and pressure dependences of the low-$T$ nuclear spin-lattice relaxation rate $1/T_1$ in this material. The experimental data for $1/T_1$ available down to $\sim 1$K are well reproduced by the SCR theory, showing the development of AFM spin fluctuations as the paramagnetic metal approaches a magnetic instability under the applied pressure. The low-$T$ upturn of $1/T_1T$ detected below 0.6 K under the highest applied pressure of 4.74 GPa is explained as the nuclear spin relaxation effect due to the spin freezing of magnetic defects unavoidably present in the measured sample of LiV$_2$O$_4$.Comment: 11 pages, 2 figure

Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids

Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl_3) using three different kinds of basis sets: Gaussian-type orbitals, numerical basis sets, and real-space grids. Although all of these methods can yield similar results, surprisingly large, diffuse basis sets are needed to achieve convergence to comparable values. These results are interpreted in terms of local polarizability and hyperpolarizability densities. We find that the hyperpolarizability is very sensitive to the molecular structure, and we also assess the significance of vibrational contributions and frequency dispersion

Multipole correlations in low-dimensional f-electron systems

By using a density matrix renormalization group method, we investigate the ground-state properties of a one-dimensional three-orbital Hubbard model on the basis of a j-j coupling scheme. For $B_4^0 \ne 0$, where $B_4^0$ is a parameter to control cubic crystalline electric field effect, one orbital is itinerant, while other two are localized. Due to the competition between itinerant and localized natures, we obtain orbital ordering pattern which is sensitive to $B_4^0$, leading to a characteristic change of $\Gamma_{3g}$ quadrupole state into an incommensurate structure. At $B_4^0 = 0$, all the three orbitals are degenerate, but we observe a peak at $q = 0$ in $\Gamma_{3g}$ quadrupole correlation, indicating a ferro-orbital state, and the peak at $q = \pi$ in $\Gamma_{4u}$ dipole correlation, suggesting an antiferromagnetic state. We also discuss the effect of $\Gamma_{4u}$ octupole on magnetic anisotropy.Comment: 4 pages, 3 figures, Proceedings of ASR-WYP-2005 (September 27-29, 2005, Tokai

An efficient algorithm for learning with semi-bandit feedback

We consider the problem of online combinatorial optimization under semi-bandit feedback. The goal of the learner is to sequentially select its actions from a combinatorial decision set so as to minimize its cumulative loss. We propose a learning algorithm for this problem based on combining the Follow-the-Perturbed-Leader (FPL) prediction method with a novel loss estimation procedure called Geometric Resampling (GR). Contrary to previous solutions, the resulting algorithm can be efficiently implemented for any decision set where efficient offline combinatorial optimization is possible at all. Assuming that the elements of the decision set can be described with d-dimensional binary vectors with at most m non-zero entries, we show that the expected regret of our algorithm after T rounds is O(m sqrt(dT log d)). As a side result, we also improve the best known regret bounds for FPL in the full information setting to O(m^(3/2) sqrt(T log d)), gaining a factor of sqrt(d/m) over previous bounds for this algorithm.Comment: submitted to ALT 201

Application of compressed sensing to the simulation of atomic systems

Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can also be used to speed up numerical simulations. We apply compressed sensing to extract information from the real-time simulation of atomic and molecular systems, including electronic and nuclear dynamics. We find that for the calculation of vibrational and optical spectra the total propagation time, and hence the computational cost, can be reduced by approximately a factor of five.Comment: 7 pages, 5 figure

Effects of degenerate orbitals on the Hubbard model

Stability of a metallic state in the two-orbital Hubbard model at half-filling is investigated. We clarify how spin and orbital fluctuations are enhanced to stabilize the formation of quasi-particles by combining dynamical mean field theory with the quantum Monte Carlo simulations. These analyses shed some light on the reason why the metallic phase is particularly stable when the intra- and inter-band Coulomb interactions are nearly equal.Comment: 3 pages, To appear in JPSJ Vol. 72, No. 5 200

Effective Crystalline Electric Field Potential in a j-j Coupling Scheme

We propose an effective model on the basis of a $j$-$j$ coupling scheme to describe local $f$-electron states for realistic values of Coulomb interaction $U$ and spin-orbit coupling $\lambda$, for future development of microscopic theory of magnetism and superconductivity in $f^n$-electron systems, where $n$ is the number of local $f$ electrons. The effective model is systematically constructed by including the effect of a crystalline electric field (CEF) potential in the perturbation expansion in terms of $1/\lambda$. In this paper, we collect all the terms up to the first order of $1/\lambda$. Solving the effective model, we show the results of the CEF states for each case of $n$=2$\sim$5 with $O_{\rm h}$ symmetry in comparison with those of the Stevens Hamiltonian for the weak CEF. In particular, we carefully discuss the CEF energy levels in an intermediate coupling region with $\lambda/U$ in the order of 0.1 corresponding to actual $f$-electron materials between the $LS$ and $j$-$j$ coupling schemes. Note that the relevant energy scale of $U$ is the Hund's rule interaction. It is found that the CEF energy levels in the intermediate coupling region can be quantitatively reproduced by our modified $j$-$j$ coupling scheme, when we correctly take into account the corrections in the order of $1/\lambda$ in addition to the CEF terms and Coulomb interactions which remain in the limit of $\lambda$=$\infty$. As an application of the modified $j$-$j$ coupling scheme, we discuss the CEF energy levels of filled skutterudites with $T_{\rm h}$ symmetry.Comment: 12 pages, 7 figures. Typeset with jpsj2.cl

Theory of Nonlinear Meissner Effect in High-Tc Superconductors

We investigate the nonlinear Meissner effect microscopically. Previous studies did not consider a certain type of interaction effect on the nonlinear phenomena. The scattering amplitude barely appears without being renormalized into the Fermi-liquid parameter. With this effect we can solve the outstanding issues (the quantitative problem, the temperature and angle dependences). The quantitative calculation is performed with use of the fluctuation-exchange approximation on the Hubbard model. It is also shown that the perturbation expansion on the supercurrent by the vector potential converges owing to the nonlocal effect