Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper

Select-divide-and-conquer method for large-scale configuration interaction

A select-divide-and-conquer variational method to approximate configuration interaction (CI) is presented. Given an orthonormal set made up of occupied orbitals (Hartree-Fock or similar) and suitable correlation orbitals (natural or localized orbitals), a large N-electron target space S is split into subspaces S0,S1,S2,...,SR. S0, of dimension d0, contains all configurations K with attributes (energy contributions, etc.) above thresholds T0={T0egy, T0etc.}; the CI coefficients in S0 remain always free to vary. S1 accommodates KS with attributes above T1≤T0. An eigenproblem of dimension d0+d1 for S0+S 1 is solved first, after which the last d1 rows and columns are contracted into a single row and column, thus freezing the last d1 CI coefficients hereinafter. The process is repeated with successive Sj(j≥2) chosen so that corresponding CI matrices fit random access memory (RAM). Davidson's eigensolver is used R times. The final energy eigenvalue (lowest or excited one) is always above the corresponding exact eigenvalue in S. Threshold values {Tj;j=0, 1, 2,...,R} regulate accuracy; for large-dimensional S, high accuracy requires S 0+S1 to be solved outside RAM. From there on, however, usually a few Davidson iterations in RAM are needed for each step, so that Hamiltonian matrix-element evaluation becomes rate determining. One μhartree accuracy is achieved for an eigenproblem of order 24 × 106, involving 1.2 × 1012 nonzero matrix elements, and 8.4×109 Slater determinants

Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

The role of fungi and bacteria on the organic matter decomposition process in streams: interaction and relevance in biofilms

L'objectiu d'aquest estudi és el d'investigar sobre l'ús de matèria orgànica per part dels fongs i bacteris que colonitzen diferents substrats bentònics en rius Mediterranis i analitzar l'efecte dels factors ambientals i antròpics sobre l'estabilitat estructural i funcional de les comunitats del biofilm. La metodologia emprada en aquest estudi consisteix en: i) anàlisi de la biomassa bacteriana i fúngica, ii) anàlisi de la composició de les comunitats bentòniques (identificació d'hifomicets aquàtics i anàlisi del 16S rDNA bacterià), i iii) anàlisi de l'activitat enzimàtica extracel·lular relacionada amb el reciclatge de matèria orgànica en rius.

On intentional and social agents with graded attitudes

La principal contribución de esta Tesis es la propuesta de un modelo de agente BDI graduado (g-BDI) que permita especificar una arquitetura de agente capaz de representar y razonar con actitudes mentales graduadas. Consideramos que una arquitectura BDI más exible permitirá desarrollar agentes que alcancen mejor performance en entornos inciertos y dinámicos, al servicio de otros agentes (humanos o no) que puedan tener un conjunto de motivaciones graduadas. En el modelo g-BDI, las actitudes graduadas del agente tienen una representación explícita y adecuada. Los grados en las creencias representan la medida en que el agente cree que una fórmula es verdadera, en los deseos positivos o negativos permiten al agente establecer respectivamente, diferentes niveles de preferencias o de rechazo. Las graduaciones en las intenciones también dan una medida de preferencia pero en este caso, modelan el costo/beneficio que le trae al agente alcanzar una meta. Luego, a partir de la representación e interacción de estas actitudes graduadas, pueden ser modelados agentes que muestren diferentes tipos de comportamiento. La formalización del modelo g-BDI está basada en los sistemas multi-contextos. Diferentes lógicas modales multivaluadas se han propuesto para representar y razonar sobre las creencias, deseos e intenciones, presentando en cada caso una axiomática completa y consistente. Para tratar con la semántica operacional del modelo de agente, primero se definió un calculus para la ejecución de sistemas multi-contextos, denominado Multi-context calculus. Luego, mediante este calculus se le ha dado al modelo g-BDI semántica computacional. Por otra parte, se ha presentado una metodología para la ingeniería de agentes g-BDI en un escenario multiagente. El objeto de esta propuesta es guiar el diseño de sistemas multiagentes, a partir de un problema del mundo real. Por medio del desarrollo de un sistema recomendador en turismo como caso de estudio, donde el agente recomendador tiene una arquitectura g-BDI, se ha mostrado que este modelo es valioso para diseñar e implementar agentes concretos. Finalmente, usando este caso de estudio se ha realizado una experimentación sobre la flexibilidad y performance del modelo de agente g-BDI, demostrando que es útil para desarrollar agentes que manifiesten conductas diversas. También se ha mostrado que los resultados obtenidos con estos agentes recomendadores modelizados con actitudes graduadas, son mejores que aquellos alcanzados por los agentes con actitudes no-graduadas.

A matter of fundamentals : sound and silence in the radio drama of Samuel Beckett

Samuel Beckett was arguably one of the most influential writers of the 20th century. Known for his stage plays, including the renowned En attendant Godot (1948), Beckett’s contribution to the field of radio drama is often overlooked. His corpus of radio dramas included some of the most innovativeradio works of the post-World War II period. For Beckett, radio drama was not exclusively verbocentric, for he always maintained that his work was “a matter of fundamental sounds (no joke intended) made as fully as possible” (Frost 362). His (radio) drama aesthetics defined a strict hierarchy of sound whereby the dramatist balances sound effects, music and the characters’ dialogue – and the use of silence. In this essay, I examine the juxtaposition of sound and silence in Samuel Beckett’s most influential radio dramas: All That Fall, Embers, Words and Music and Cascando. In the end, this essay will show that the sounds and silence employed in Beckett’s radio dramatic works were inextricably linked, which added to the overall meaning of his dramas.

''The Sound Sweep'' de J. G. Ballard e a memória do som

A memória auditiva é um misto de lembrança e de construção. É neste binómio que se jogam as nossas memorias áudio, quer as individuais, quer as coletivas. Este ensaio parte do conto de Ballard, The Sound Sweep, como forma de lançar estas questões. Em The Sound Sweep Ballard descreve-nos uma cantora de ópera aposentada que anseia pelo seu regresso aos palcos. A razão da sua decadência deve-se ao aparecimento de uma nova manifestação musical, a música ultrassónica. Madame Gioconda torna-se amiga de Mangon, um jovem mudo mas que ouve muito bem. Mangon tem por profissão ser uma espécie de limpador de sons. Opera uma máquina chamada sonovac que tem por função apagar todos os vestígios de sons antigos. Mangon, mais algumas pessoas do círculo de Madame Gioconda, montam a estratégia de organizar um espetáculo que será o seu regresso à atividade, espetáculo em que ela vai cantar mas não vai ser ouvida; o sonovac de Mangon estará lá para apagar qualquer vestígio de som sem que ela dê conta. Mas, à última hora, Mangon resolve destruir o seu sonovac e ela acaba por cantar... mal, muito mal, fazendo toda a gente sair da sala. A questão central a analisar é a da memória do som. Nesta ficção de Ballard há elementos interessantes que nos ajudam a refletir sobre esse tema. Parte-se da ficção de Ballard e lançam-se questões que estão bem presentes no universo real que habitamos. De certa forma, desenvolve-se também a questão de saber o que é que a ficção tem a ver com a realidade, sobretudo em termos de som e música.

The light representation of religion and power in sound

The thematic and anathematic in music-making a reflection occurring after listening to an art song and a pop song from the 19th and 20th century Levantine music. Bach’s Orchestral Suites keep popping up, elegantly unveiling “the truth”.

Analysis of the consistency of alphabet symbol/speech sound correspondence in three basal reader series

This paper reviews a study to analyze the number of times alphabet symbols occur in three commonly used basal reader series.

High frequency audiometry: sound suite versus hospital room

This paper discusses a study to assess and compare frequency audiometric thresholds obtained under two listening environments--a sound suite and a typical hospital room.

A comparison of social interaction between groups of multiply handicapped and hearing-impaired children

This paper reviews a study to determine the differences between multiply handicapped and deaf children in social interactions.

An educational curriculum outline for teaching sound and hearing in elementary schools

This paper provides curriculum on noise, ears, hearing and deafness for elementary school children.

The slow cortical evoked potential: cross modality interaction of auditory, vibro-tactile and shock stimuli

This paper discusses a study that collected cortical evoked responses when stimuli of different modalities were presented.

Ocular vestibular evoked myogenic potentials (oVEMP) using air conducted sound: Effect of body position on threshold

The primary objective of this research study is to determine if various body positions for ocular vestibular evoked myogenic potential (oVEMP) testing demonstrate differentiation of the saccule and utricle through threshold responses.