Accurate nonrelativistic ground-state energies of 3d transition metal atoms

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method (Configuration Interaction using a Perturbative Selection made Iteratively) and including the most prominent determinants of the full CI expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. The FN-DMC/(CIPSI nodes) ground-state energies presented here are, to the best of our knowledge, the most accurate values reported so far. Thanks to the variational property of FN-DMC total energies, the results also provide lower bounds for the absolute value of all-electron correlation energies, $|E_c|$.Comment: 5 pages, 3 table

Coexistence of solutions in dynamical mean-field theory of the Mott transition

In this paper, I discuss the finite-temperature metal-insulator transition of the paramagnetic Hubbard model within dynamical mean-field theory. I show that coexisting solutions, the hallmark of such a transition, can be obtained in a consistent way both from Quantum Monte Carlo (QMC) simulations and from the Exact Diagonalization method. I pay special attention to discretization errors within QMC. These errors explain why it is difficult to obtain the solutions by QMC close to the boundaries of the coexistence region.Comment: 3 pages, 2 figures, RevTe

Dynamical Mean Field Theory of the Antiferromagnetic Metal to Antiferromagnetic Insulator Transition

We study the antiferromagnetic metal to antiferromagnetic insulator using dynamical mean field theory and exact diagonalization methods. We find two qualitatively different behaviors depending on the degree of magnetic correlations. For strong correlations combined with magnetic frustration, the transition can be described in terms of a renormalized slater theory, with a continuous gap closure driven by the magnetism but strongly renormalized by correlations. For weak magnetic correlations, the transition is weakly first order.Comment: 4 pages, uses epsfig,4 figures,notational errors rectifie

eCOMMONtech: plataforma sofrware para monitorización del balance de Gases de Efecto Invernadero en el Marco de Mecanismos de Desarrollo Limpio Forestales y Proyectos REDD+

La monitorización de las condiciones que debe cumplir un área forestal en proyectos MDL o REDD de manera tradicional, es decir, mediante mediciones y controles in situ, conlleva unos costes difíciles de asumir. Por ello, se ha planteado el desarrollo de una metodología capaz de integrar tecnologías orientadas a la realización de inventarios de carbono en áreas forestales de países en vías de desarrollo, mediante la utilización de diferentes tecnologías (sensorización ambiental, teledetección espacial, técnicas forestales, internet, etc.) que permiten determinar aquellos procedimientos más eficaces desde el punto de vista de la calidad y fiabilidad de la información obtenida y del coste/beneficio; analizando, las mejoras que suponen frente a los métodos tradicionales. Para ello, se desarrollan algoritmos y métodos de análisis necesarios para extraer las variables e indicadores medioambientales con el fin de realizar la monitorización de los ciclos de carbono en ámbitos forestales atribuibles a proyectos de absorciones de CO2.El resultado es la creación de una plataforma web que permite la monitorización remota y en tiempo real de inventarios de carbono a través de la integración de datos provenientes de sistemas de sensorización, imágenes tratadas con tecnologías de observación de la tierra y datos de campo

Non-Fermi-liquid phases in the two-band Hubbard model: Finite-temperature exact diagonalization study of Hund's rule coupling

The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low temperatures includes only Ising-like exchange interactions to avoid sign problems, ED permits a treatment of Hund's exchange and other onsite Coulomb interactions on the same footing. The role of finite-size effects caused by the limited number of bath levels in this scheme is studied by analyzing the low-frequency behavior of the subband self-energies as a function of temperature, and by comparing with numerical renormalization group (NRG) results for an effective one-band model. For half-filled, non-hybridizing bands, the metallic and insulating phases are separated by an intermediate mixed phase with an insulating narrow and a bad-metallic wide subband. The wide band in this phase exhibits different degrees of non-Fermi-liquid behavior, depending on the treatment of exchange interactions. Whereas for complete Hund's coupling, infinite lifetime is found at the Fermi level, in the absence of spin-flip and pair-exchange, this lifetime becomes finite. Excellent agreement is obtained both with new NRG and previous QMC/DMFT calculations. These results suggest that-finite temperature ED/DMFT might be a useful scheme for realistic multi-band materials.Comment: 15 pages, 17 figure

Equation of motion approach to the Hubbard model in infinite dimensions

We consider the Hubbard model on the infinite-dimensional Bethe lattice and construct a systematic series of self-consistent approximations to the one-particle Green's function, $G^{(n)}(\omega),\ n=2,3,\dots\$ . The first $n-1$ equations of motion are exactly fullfilled by $G^{(n)}(\omega)$ and the $n$'th equation of motion is decoupled following a simple set of decoupling rules. $G^{(2)}(\omega)$ corresponds to the Hubbard-III approximation. We present analytic and numerical results for the Mott-Hubbard transition at half filling for $n=2,3,4$.Comment: 10pager, REVTEX, 8-figures not available in postscript, manuscript may be understood without figure

Interaction induced delocalisation for two particles in a periodic potential

We consider two interacting particles evolving in a one-dimensional periodic structure embedded in a magnetic field. We show that the strong localization induced by the magnetic field for particular values of the flux per unit cell is destroyed as soon as the particles interact. We study the spectral and the dynamical aspects of this transition.Comment: 4 pages, 5 EPS figures, minor misprints correcte

Pseudogap and high-temperature superconductivity from weak to strong coupling. Towards quantitative theory

This is a short review of the theoretical work on the two-dimensional Hubbard model performed in Sherbrooke in the last few years. It is written on the occasion of the twentieth anniversary of the discovery of high-temperature superconductivity. We discuss several approaches, how they were benchmarked and how they agree sufficiently with each other that we can trust that the results are accurate solutions of the Hubbard model. Then comparisons are made with experiment. We show that the Hubbard model does exhibit d-wave superconductivity and antiferromagnetism essentially where they are observed for both hole and electron-doped cuprates. We also show that the pseudogap phenomenon comes out of these calculations. In the case of electron-doped high temperature superconductors, comparisons with angle-resolved photoemission experiments are nearly quantitative. The value of the pseudogap temperature observed for these compounds in recent photoemission experiments has been predicted by theory before it was observed experimentally. Additional experimental confirmation would be useful. The theoretical methods that are surveyed include mostly the Two-Particle Self-Consistent Approach, Variational Cluster Perturbation Theory (or variational cluster approximation), and Cellular Dynamical Mean-Field Theory.Comment: 32 pages, 51 figures. Slight modifications to text, figures and references. A PDF file with higher-resolution figures is available at http://www.physique.usherbrooke.ca/senechal/LTP-toc.pd

Guided random walk calculation of energies and <\sq {r^2} > values of the 1Σg^1\Sigma_g state of H_2 in a magnetic field

Energies and spatial observables for the $^1\Sigma_g$ state of the hydrogen molecule in magnetic fields parallel to the proton-proton axis are calculated with a guided random walk Feynman-Kac algorithm. We demonstrate that the accuracy of the results and the simplicity of the method may prove it a viable alternative to large basis set expansions for small molecules in applied fields.Comment: 10 pages, no figure

Optical Conductivity in Mott-Hubbard Systems

We study the transfer of spectral weight in the optical spectra of a strongly correlated electron system as a function of temperature and interaction strength. Within a dynamical mean field theory of the Hubbard model that becomes exact in the limit of large lattice coordination, we predict an anomalous enhancement of spectral weight as a function of temperature in the correlated metallic state and report on experimental measurements which agree with this prediction in $V_2O_3$. We argue that the optical conductivity anomalies in the metal are connected to the proximity to a crossover region in the phase diagram of the model.Comment: 12 pages and 4 figures, to appear in Phys. Rev. Lett., v 75, p 105 (1995