Multivariate Orthogonal Polynomials and Modified Moment Functionals

Multivariate orthogonal polynomials can be introduced by using a moment functional defined on the linear space of polynomials in several variables with real coefficients. We study the so-called Uvarov and Christoffel modifications obtained by adding to the moment functional a finite set of mass points, or by multiplying it times a polynomial of total degree 2, respectively. Orthogonal polynomials associated with modified moment functionals will be studied, as well as the impact of the modification in useful properties of the orthogonal polynomials. Finally, some illustrative examples will be given

Phase diagram of an extended Agassi model

Background: The Agassi model is an extension of the Lipkin-Meshkov-Glick model that incorporates the pairing interaction. It is a schematic model that describes the interplay between particle-hole and pair correlations. It was proposed in the 1960's by D. Agassi as a model to simulate the properties of the quadrupole plus pairing model. Purpose: The aim of this work is to extend a previous study by Davis and Heiss generalizing the Agassi model and analyze in detail the phase diagram of the model as well as the different regions with coexistence of several phases. Method: We solve the model Hamiltonian through the Hartree-Fock-Bogoliubov (HFB) approximation, introducing two variational parameters that play the role of order parameters. We also compare the HFB calculations with the exact ones. Results: We obtain the phase diagram of the model and classify the order of the different quantum phase transitions appearing in the diagram. The phase diagram presents broad regions where several phases, up to three, coexist. Moreover, there is also a line and a point where four and five phases are degenerated, respectively. Conclusions: The phase diagram of the extended Agassi model presents a rich variety of phases. Phase coexistence is present in extended areas of the parameter space. The model could be an important tool for benchmarking novel many-body approximations.Comment: Accepted for publication in PR

An extended Agassi model: algebraic structure, phase diagram, and large size limit

The Agassi model is a schematic two-level model that involves pairing and monopole-monopole interactions. It is, therefore, an extension of the well known Lipkin-Meshkov-Glick (LMG) model. In this paper we review the algebraic formulation of an extension of the Agassi model as well as its bosonic realization through the Schwinger representation. Moreover, a mean-field approximation for the model is presented and its phase diagram discussed. Finally, a $1/j$ analysis, with $j$ proportional to the degeneracy of each level, is worked out to obtain the thermodynamic limit of the ground state energy and some order parameters from the exact Hamiltonian diagonalization for finite$-j$.Comment: Accepted in Physica Scripta. Focus on SSNET 201

Density, structure and dynamics of water: the effect of Van der Waals interactions

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement with experiment only if artificially high temperatures are used in the simulations. The equilibrium density, at normal conditions, of DFT water has been recently shown by Schmidt et al. [J. Phys. chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van derWaals (vdW) interactions. In this contribution we present a DFTAIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401(2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.Comment: 11 pages, 9 figures, submitted. Revised versio