Single-hole dynamics in the half-filled two-dimensional Kondo-Hubbard model

We consider the Kondo lattice model in two dimensions at half filling. In addition to the fermionic hopping integral $t$ and the superexchange coupling $J$ the role of a Coulomb repulsion $U$ in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of J_c which is decreasing as a function of U. The single particle spectral function A(k,w) is computed across this transition. For all values of J > 0, and apart from shadow features present in the ordered state, A(k,w) remains insensitive to the magnetic phase transition with the first low-energy hole states residing at momenta k = (\pm \pi, \pm \pi). As J -> 0 the model maps onto the Hubbard Hamiltonian. Only in this limit, the low-energy spectral weight at k = (\pm \pi, \pm \pi) vanishes with first electron removal-states emerging at wave vectors on the magnetic Brillouin zone boundary. Thus, we conclude that (i) the local screening of impurity spins determines the low energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the Mott-Hubbard insulator at J=0 to that of the Kondo insulator at J > J_c. Our results are based on both, T=0 Quantum Monte-Carlo simulations and a bond-operator mean-field theory.Comment: 8 pages, 7 figures. Submitted to PR

Strong-Coupling Expansions for Multiparticle Excitations: Continuum and Bound States

We present a new linked cluster expansion for calculating properties of multiparticle excitation spectra to high orders. We use it to obtain the two-particle spectra for systems of coupled spin-half dimers. We find that even for weakly coupled dimers the spectrum is very rich, consisting of many bound states. The number of bound states depends on both geometry of coupling and frustration. Many of the bound states can only be seen by going to sufficiently high orders in the perturbation theory, showing the extended character of the pair-attraction.Comment: 4 pages, 5 figure

Single-hole dynamics in dimerized and frustrated spin-chains

We present a unified account for the coupled single-hole- and spin-dynamics in the spin-gap phase of dimerized and frustrated spin-chains and two-leg spin ladders. Based on the strong dimer-limit of a one-dimensional $t_123$-$J_123$-model a diagrammatic approach is presented which employs a mapping of the spin-Hamiltonian onto a pseudo-fermion bond-boson model. Results for the single-hole spectrum are detailed. A finite quasi-particle weight is observed and studied for a variety of system parameters. A comparison with existing exact diagonalization data is performed and good agreement is found.Comment: 10 pages, 12 figure

Particle Content of the Nonlinear Sigma Model with Theta-Term: a Lattice Model Investigation

Using new as well as known results on dimerized quantum spin chains with frustration, we are able to infer some properties on the low-energy spectrum of the O(3) Nonlinear Sigma Model with a topological theta-term. In particular, for sufficiently strong coupling, we find a range of values of theta where a singlet bound state is stable under the triplet continuum. On the basis of these results, we propose a new renormalization group flow diagram for the Nonlinear Sigma Model with theta-term.Comment: 10 pages, 5 figures .eps, iopart format, submitted to JSTA

Discovering Spatio-Temporal Patterns in Precision Agriculture Based on Triclustering

Agriculture has undergone some very important changes over the last few decades. The emergence and evolution of precision agri culture has allowed to move from the uniform site management to the site-specific management, with both economic and environmental advan tages. However, to be implemented effectively, site-specific management requires within-field spatial variability to be well-known and character ized. In this paper, an algorithm that delineates within-field management zones in a maize plantation is introduced. The algorithm, based on tri clustering, mines clusters from temporal remote sensing data. Data from maize crops in Alentejo, Portugal, have been used to assess the suit ability of applying triclustering to discover patterns over time, that may eventually help farmers to improve their harvests.Ministerio de Economía y Competitividad TIN2017-88209-C2Fundaçao para a Ciéncia e a Tecnologia (FCT) UIDB/04561/202

Observation of two-magnon bound states in the two-leg ladders of (Ca,La)14Cu24O41

Phonon-assisted 2-magnon absorption is studied at T=4 K in the spin-1/2 two-leg ladders of Ca_14-x La_x Cu_24 O_41 (x=5 and 4) for polarization of the electrical field parallel to the legs and the rungs, respectively. Two peaks at about 2140 and 2800 1/cm reflect van-Hove singularities in the density of states of the strongly dispersing 2-magnon singlet bound state, and a broad peak at about 4000 1/cm is identified with the 2-magnon continuum. Two different theoretical approaches (Jordan-Wigner fermions and perturbation theory) describe the data very well for J_parallel = 1050 - 1100 1/cm and J_parallel / J_perp = 1 - 1.1. A striking similarity of the high-energy continuum absorption of the ladders and of the undoped high T_c cuprates is observed.Comment: 4 pages, 3 figures, Revte

Hole Dynamics in the Orthogonal-Dimer Spin System

The dynamics of a doped hole in the orthogonal-dimer spin system is investigated systematically in one, two and three dimensions. By combining the bond-operator method with the self-consistent Born approximation, we argue that a dispersive quasi-particle state in the dimer phase is well defined even for quasi-two-dimensional systems. On the other hand, a doped hole in the plaquette-singlet phase hardly itinerates, forming an almost localized mode. We further clarify that although the quasi-particle weight in the dimer phase is decreased in the presence of the interchain coupling, it is not suppressed but even enhanced upon the introduction of the interlayer coupling.Comment: 8 pages, 10 figure

Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)

Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were used to assess the performance of a variety of density functional methods. Double-hybrid functionals like B2GP-PLYP and B2K-PLYP, especially with a small Grimme-type empirical dispersion correction, are capable of rendering conformational energies of CCSD(T) quality. These were then used as a `secondary standard' for a larger sample of alkanes, including isopentane and the branched hexanes as well as key isomers of heptane and octane. Popular DFT functionals like B3LYP, B3PW91, BLYP, PBE, and PBE0 tend to overestimate conformer energies without dispersion correction, while the M06 family severely underestimates GG interaction energies. Grimme-type dispersion corrections for these overcorrect and lead to qualitatively wrong conformer orderings. All of these functionals also exhibit deficiencies in the conformer geometries, particularly the backbone torsion angles. The PW6B95 and, to a lesser extent, BMK functionals are relatively free of these deficiencies. Performance of these methods is further investigated to derive conformer ensemble corrections to the enthalpy function, $H_{298}-H_0$, and the Gibbs energy function, ${\rm gef}(T)\equiv - [G(T)-H_0]/T$, of these alkanes. While $H_{298}-H_0$ is only moderately sensitive to the level of theory, ${\rm gef}(T)$ exhibits more pronounced sensitivity. Once again, double hybrids acquit themselves very well.Comment: J. Phys. Chem. A, revised [Walter Thiel festschrift

Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2. Inclusion of the more isotropic vdW interactions counteracts highly directional hydrogen-bonds, which are enhanced by standard functionals. This brings about a softening of the microscopic structure of water, as seen from the broadening of angular distribution functions and, in particular, from the much lower and broader first peak in the oxygen-oxygen pair-correlation function (PCF), indicating loss of structure in the outer solvation shells. In combination with softer non-local correlation terms, as in the new parameterization of vdW-DF, inclusion of vdW interactions is shown to shift the balance of resulting structures from open tetrahedral to more close-packed. The resulting O-O PCF shows some resemblance with experiment for high-density water (A. K. Soper and M. A. Ricci, Phys. Rev. Lett., 84:2881, 2000), but not directly with experiment for ambient water. However, an O-O PCF consisting of a linear combination of 70% from vdW-DF2 and 30% from experiment on low-density liquid water reproduces near-quantitatively the experimental O-O PCF for ambient water, indicating consistency with a two-liquid model with fluctuations between high- and low-density regions

Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols

Long-range non-covalent interactions play a key role in the chemistry of natural polyphenols. We have previously proposed a description of supramolecular polyphenol complexes by the B3P86 density functional coupled with some corrections for dispersion. We couple here the B3P86 functional with the D3 correction for dispersion, assessing systematically the accuracy of the new B3P86-D3 model using for that the well-known S66, HB23, NCCE31, and S12L datasets for non-covalent interactions. Furthermore, the association energies of these complexes were carefully compared to those obtained by other dispersion-corrected functionals, such as B(3)LYP-D3, BP86-D3 or B3P86-NL. Finally, this set of models were also applied to a database composed of seven non-covalent polyphenol complexes of the most interest.FDM acknowledges financial support from the Swedish Research Council (Grant No. 621-2014-4646) and SNIC (Swedish National Infrastructure for Computing) for providing computer resources. The work in Limoges (IB and PT) is supported by the “Conseil Régional du Limousin”. PT gratefully acknowledges the support by the Operational Program Research and Development Fund (project CZ.1.05/2.1.00/03.0058 of the Ministry of Education, Youth and Sports of the Czech Republic). IB gratefully acknowledges financial support from “Association Djerbienne en France”