An analytic expression for the electronic correlation term of the kinetic functional

We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functional. Such an explicit formula is constructed on the basis of well-founded physical arguments and a rigorous mathematical prescription

On the upper bound of the electronic kinetic energy in terms of density functionals

We propose a simple density functional expression for the upper bound of the kinetic energy for electronic systems. Such a functional is valid in the limit of slowly varying density, its validity outside this regime is discussed by making a comparison with upper bounds obtained in previous work. The advantages of the functional proposed for applications to realistic systems is briefly discussed.Comment: 10 pages, no figure

Methodology for developing an advanced communications system for the Deaf in a new domain

A methodology for developing an advanced communications system for the Deaf in a new domain is presented in this paper. This methodology is a user-centred design approach consisting of four main steps: requirement analysis, parallel corpus generation, technology adaptation to the new domain, and finally, system evaluation. During the requirement analysis, both the user and technical requirements are evaluated and defined. For generating the parallel corpus, it is necessary to collect Spanish sentences in the new domain and translate them into LSE (Lengua de Signos Española: Spanish Sign Language). LSE is represented by glosses and using video recordings. This corpus is used for training the two main modules of the advanced communications system to the new domain: the spoken Spanish into the LSE translation module and the Spanish generation from the LSE module. The main aspects to be generated are the vocabularies for both languages (Spanish words and signs), and the knowledge for translating in both directions. Finally, the field evaluation is carried out with deaf people using the advanced communications system to interact with hearing people in several scenarios. In this evaluation, the paper proposes several objective and subjective measurements for evaluating the performance. In this paper, the new considered domain is about dialogues in a hotel reception. Using this methodology, the system was developed in several months, obtaining very good performance: good translation rates (10% Sign Error Rate) with small processing times, allowing face-to-face dialogues

Constraint-based, Single-point Approximate Kinetic Energy Functionals

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be relatively simple. We therefore require that the functionals be based on DFT constraints, local, dependent upon a small number of parameters fitted to a training set of limited size, and applicable beyond the scope of the training set. Our previous "modified conjoint" generalized-gradient-type functionals were constrained to producing a positive-definite Pauli potential. Though distinctly better than several published GGA-type functionals in that they gave semi-quantitative agreement with Born-Oppenheimer forces from full Kohn-Sham results, those modified conjoint functionals suffer from unphysical singularities at the nuclei. Here we show how to remove such singularities by introducing higher-order density derivatives. We give a simple illustration of such a functional used for the dissociation energy as a function of bond length for selected molecules.Comment: 16 pages, 9 figures, 2 tables, submitted to Phys. Rev.

Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy

We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to recover the fourth-order gradient expansion $\tau^{GE4}$ in the appropiate slowly-varying limit and the von Weizs\"{a}cker expression $\tau^{W}=|\nabla n|^2/(8n)$ in the rapidly-varying limit. It is constrained to satisfy the rigorous lower bound $\tau^{W}(\mathbf{r})\leq\tau(\mathbf{r})$. Our meta-GGA is typically a strong improvement over the gradient expansion of $\tau$ for atoms, spherical jellium clusters, jellium surfaces, the Airy gas, Hooke's atom, one-electron Gaussian density, quasi-two dimensional electron gas, and nonuniformly-scaled hydrogen atom. We also construct a Laplacian-level meta-GGA for exchange and correlation by employing our approximate $\tau$ in the Tao, Perdew, Staroverov and Scuseria (TPSS) meta-GGA density functional. The Laplacian-level TPSS gives almost the same exchange-correlation enhancement factors and energies as the full TPSS, suggesting that $\tau$ and $\nabla^2 n$ carry about the same information beyond that carried by $n$ and $\nabla n$. Our kinetic energy density integrates to an orbital-free kinetic energy functional that is about as accurate as the fourth-order gradient expansion for many real densities (with noticeable improvement in molecular atomization energies), but considerably more accurate for rapidly-varying ones.Comment: 9 pages, 16 figure

Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach

Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have been generated from essentially exact densities constructed using information from either quantum chemistry or quantum Monte Carlo calculations but they have not been correctly decomposed into their separate exchange and correlation components, except for two-electron systems. exchange and correlation components (except for two-electron systems). Using a recently proposed method, equivalent to the solution of an optimized effective potential problem with the corresponding orbitals replaced by the exact Kohn-Sham orbitals, we obtain the separation according to the density functional theory definition. We compare the results for the Ne and Be atoms with those obtained by the previously used approximate separation scheme

Design, development and field evaluation of a Spanish into sign language translation system

This paper describes the design, development and field evaluation of a machine translation system from Spanish to Spanish Sign Language (LSE: Lengua de Signos Española). The developed system focuses on helping Deaf people when they want to renew their Driver’s License. The system is made up of a speech recognizer (for decoding the spoken utterance into a word sequence), a natural language translator (for converting a word sequence into a sequence of signs belonging to the sign language), and a 3D avatar animation module (for playing back the signs). For the natural language translator, three technological approaches have been implemented and evaluated: an example-based strategy, a rule-based translation method and a statistical translator. For the final version, the implemented language translator combines all the alternatives into a hierarchical structure. This paper includes a detailed description of the field evaluation. This evaluation was carried out in the Local Traffic Office in Toledo involving real government employees and Deaf people. The evaluation includes objective measurements from the system and subjective information from questionnaires. The paper details the main problems found and a discussion on how to solve them (some of them specific for LSE)

Exact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H

The Hooke-Calogero model of the H2 molecule, a four body system consisting of two protons and two electrons with harmonic electron-nuclear, Coulombic electron-electron and inverse quadratic nuclear-nuclear interactions, has been analyzed in–depth. A fully analytical closed–form non-Born-Oppenheimer solution has been found and based on it the properties of both electron–pair and nuclear–pair densities have been studied. Nuclei have been found to be strongly correlated in a way that resembles a sort of Wigner crystallization, for moderate electron–nucleus confinement strengths. Additionally, we have explicitly evaluated the Coulomb holes for the electrons. Analysis of these holes reveals that the similarity between the electron correlation effects of the model as compared to the real Coulombic systems is remarkable