CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.

Very large molecular systems can be calculated with the so called CNDOL approximate Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term named CNDOL/21 shows great consistency and easier SCF convergence when used together with an appropriate function for charge repulsion energies that is derived from traditional formulas. It is possible to obtain a priori molecular orbitals and electron excitation properties after the configuration interaction of single excited determinants with reliability, maintaining interpretative possibilities even being a simplified Hamiltonian. Tests with some unequivocal gas phase maxima of simple molecules (benzene, furfural, acetaldehyde, hexyl alcohol, methyl amine, 2,5 dimethyl 2,4 hexadiene, and ethyl sulfide) ratify the general quality of this approach in comparison with other methods. The calculation of large systems as porphine in gas phase and a model of the complete retinal binding pocket in rhodopsin with 622 basis functions on 280 atoms at the quantum mechanical level show reliability leading to a resulting first allowed transition in 483 nm, very similar to the known experimental value of 500 nm of "dark state." In this very important case, our model gives a central role in this excitation to a charge transfer from the neighboring Glu(-) counterion to the retinaldehyde polyene chain. Tests with gas phase maxima of some important molecules corroborate the reliability of CNDOL/2 Hamiltonians.

Dual-Energy CT: Basic Principles, Technical Approaches, and Applications in Musculoskeletal Imaging (Part 1).

In recent years, technological advances have allowed manufacturers to implement dual-energy computed tomography (DECT) on clinical scanners. With its unique ability to differentiate basis materials by their atomic number, DECT has opened new perspectives in imaging. DECT has been used successfully in musculoskeletal imaging with applications ranging from detection, characterization, and quantification of crystal and iron deposits; to simulation of noncalcium (improving the visualization of bone marrow lesions) or noniodine images. Furthermore, the data acquired with DECT can be postprocessed to generate monoenergetic images of varying kiloelectron volts, providing new methods for image contrast optimization as well as metal artifact reduction. The first part of this article reviews the basic principles and technical aspects of DECT including radiation dose considerations. The second part focuses on applications of DECT to musculoskeletal imaging including gout and other crystal-induced arthropathies, virtual noncalcium images for the study of bone marrow lesions, the study of collagenous structures, applications in computed tomography arthrography, as well as the detection of hemosiderin and metal particles.

Dual-Energy CT: Basic Principles, Technical Approaches, and Applications in Musculoskeletal Imaging (Part 2).

In recent years, technological advances have allowed manufacturers to implement dual-energy computed tomography (DECT) on clinical scanners. With its unique ability to differentiate basis materials by their atomic number, DECT has opened new perspectives in imaging. DECT has been successfully used in musculoskeletal imaging with applications ranging from detection, characterization, and quantification of crystal and iron deposits, to simulation of noncalcium (improving the visualization of bone marrow lesions) or noniodine images. Furthermore, the data acquired with DECT can be postprocessed to generate monoenergetic images of varying kiloelectron volts, providing new methods for image contrast optimization as well as metal artifact reduction. The first part of this article reviews the basic principles and technical aspects of DECT including radiation dose considerations. The second part focuses on applications of DECT to musculoskeletal imaging including gout and other crystal-induced arthropathies, virtual noncalcium images for the study of bone marrow lesions, the study of collagenous structures, applications in computed tomography arthrography, as well as the detection of hemosiderin and metal particles.

New approximation to the third-order density : application to the calculation of correlated multicenter indices

In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions for correlated wave functions. The 3c-ESI uses the third-order density, the diagonal of the third-order reduced density matrix, but the approximations suggested in this work only involve natural orbitals and occupancies. In addition, the first calculations of 3c-ESI using Valdemoro's, Nakatsuji's and Mazziotti's approximation for the third-order reduced density matrix are also presented for comparison. Our results on a test set of molecules, including 32 3c-ESI values, prove that the new approximation based on the cubic root of natural occupancies performs the best, yielding absolute errors below 0.07 and an average absolute error of 0.015. Furthemore, this approximation seems to be rather insensitive to the amount of electron correlation present in the system. This newly developed methodology provides a computational inexpensive method to calculate 3c-ESI from correlated wave functions and opens new avenues to approximate high-order reduced density matrices in other contexts, such as the contracted Schrödinger equation and the anti-Hermitian contracted Schrödinger equation

Tuotannon tunnuslukujen analysointi ja kehittäminen kourukoneilla

Sisäisen suorituskyvyn tehostaminen on yrityksille jatkuvan kehityksen prosessi. Diplomityön tarkoituksena oli selvittää Paroc Oy Ab:n kourukoneiden suorituskykymittarit sekä analysoida ja kehittää niitä. Lisäksi selvitettiin suorituskykyä kuvaavat raporttimallit eri tuotantopaikkakunnilta ja kehitettiin niitä. Teoriaosuudessa kerrotaan, mitä suorituskyvyllä tarkoitetaan sekä käydään läpi sen eri osa-alueita. Siinä esitetään myös suorituskyvyn mittaamista sekä kuinka mittareita suunnitellaan ja rakennetaan. Työn painopiste on kuitenkin empiirisessä osuudessa, jossa ensin kerrotaan työn kohteena olevien kourukoneiden tuotantoprosessi ja tämän jälkeen paneudutaan suorituskykymittareihin ja niiden analysointiin sekä raporttimalleihin. Lopuksi esitetään työn aikana esille nousseita kehitysehdotuksia. Tunnuslukujen selvittämisen tuloksena havaittiin, että kirjallisuus tukee käytössä olevia mittareita. Työssä kerättiin tuotantodataa kourukoneilta usean vuoden aikajaksolta. Datasta valmisteltiin mallit, joita käytettiin mittarien analysointiin. Analysoinnin tuloksena kävi ilmi, että mittarien tarjoama tieto oli joiltakin osin puutteellista ja näin ollen päätöksentekijälle harhaanjohtavaa. Raporttimallit eivät olleet yhtenäisiä paikkakuntien välillä, mikä toi epävarmuutta tuloksiin laskentaperiaatteiden osalta. Työn lopputuloksena tehtiin käytössä oleville suorituskykymittareille kehitysehdotuksia tarkemman ja laadukkaamman tiedon takaamiseksi. Työssä esitettiin myös uusia mittariehdotuksia. Raporttimallit yhtenäistettiin uuden tuotannonohjausjärjestelmän tuomien mahdollisuuksien myötä.

Species och artikelbruk i finskspråkiga grundskoleelevers inlärarsvenska. En longitudinell undersökning i årskurserna 7–9

Denna doktorsavhandling utreder hur finska grundskolelever använder de svenska substantivens bestämdhetsformer och artiklar och hur deras kunskaper utvecklas under årskurserna 7-9. Species och artikelbruk är problematiska för alla andraspråksinlärare i svenska, men de är synnerligen svåra för inlärare vars förstaspråk saknar morfologisk species. Det svenska systemet avviker också kraftigt från det motsvarande systemet i engelskan, varför tidigare kunskaper i engelska inte är till någon stor hjälp i inlärningen, låt vara att bestämdheten som begrepp redan är bekant för inläraren. Den teoretiska referensramen bygger på både grammatiska beskrivningar av den svenska grammatiken och på teorierna om grammatikinlärningen i andraspråk. Bland de sistnämnda är teorierna om tvärspråkligt inflytande, explicit respektive implicit inlärning samt helsekvensinlärning (på engelska formulaic language) av relevans. Undersökningsmaterialet består av korta texter samt inspelat muntligt material som med jämna mellanrum insamlats av finskspråkiga grundskolelever (n=67) som läser B-svenska. Undersökningen är i första hand kvantitativ, om än inmatningen av nominalfraserna i materialet samt deras formella och semantiska aspekter i analysprogrammet Microsoft Access också innebar en omfattande kvalitativ analys. Undersökningen bygger på performansanalysen och analysen av obligatoriska kontexter och beräkningen av frekvenser och korrekthetsprocent för de olika nominalfrastyperna. Informanterna använder komplext språk redan i årskurs 7. Korrekthetsprocenten stiger under undersökningstiden i de flesta frastyperna, men skillnaderna är sällan statistiskt signifikanta. Den normativa analysen visar också, att formfelen är i både det skriftliga och det muntliga materialet signifikant vanligare än speciesfelen. Det är med andra ord lättare för informanterna att välja rätt species än att bilda en korrekt nominalfras. I tidigare undersökningar i Sverige har likadana resultat nåtts. De mest centrala frastyperna i undersökningen bildar i båda typerna av materialet en inlärningsgång som upprepas i alla årskurser och kan förklaras med komplexitetsskillnaderna mellan de olika frastyperna. Informanterna behärskar bäst de frastyper, som varken innehåller artiklar eller ändelser. Näst bäst behärskar de substantivets bestämda form singularis och svagast obestämd form singularis, vars artikel är en klassisk svårighetskälla för finska svenskinlärare. Analysen av informanternas läromedel visar dock att den typiska undervisningsordningen i läromedlen inte motsvarar inlärningsgången som upptäckts i denna undersökning.

Calculation of breed direct and maternal genetic fractions and breed specific direct and maternal heterozygosity for crossbreeding data

Teaching, research, and herd breeding applications may require calculation of breed additive contributions for direct and maternal genetic effects and fractions of heterozygosity associated with breed specific direct and maternal heterosis effects. These coefficients can be obtained from the first NB rows of a pseudo numerator relationship matrix where the first NB rows represent fractional contributions by breed to each animal or group representing a specific breed cross. The table begins with an NB x NB identity matrix representing pure breeds. Initial animals or representative crosses must be purebreds or two-breed crosses. Parents of initial purebreds are represented by the corresponding column and initial two-breed cross progeny by the two corresponding columns of the identity matrix. After that, usual rules are used to calculate the NB column entries corresponding to breeds for each animal. The NB entries are fractions of genes expected to be contributed by each of the pure breeds and correspond to the breed additive direct fractions. Entries in the column corresponding to the dam represent breed additive maternal fractions. Breed specific direct heterozygosity coefficients are entries of an NB x NB matrix formed by the outer product of the two NB by 1 columns associated with sire and dam of the animal. One minus sum of the diagonals represents total direct heterozygosity. Similarly, the NB x NB matrix formed by the outer product of columns associated with sire of dam and dam of dam contains breed specific maternal heterozygosity coefficients. These steps can be programmed to create covariates to merge with data. If X represents these coefficients for all unique breed crosses, then the reduced row echelon form function of MATLAB or SAS can be used on X to determine estimable functions of additive breed direct and maternal effects and breed specific direct and maternal heterosis effects

Sähkönsiirtoprojektien kustannuslaskennan kehittäminen

Tämän tutkimuksen tarkoituksena oli lisätä tietoa asiakasyrityksen voimajohto- ja sähköasemaliiketoimintayksiköiden tarjouslaskennan nykytilasta, etsiä ongelmakohtia ja kehittää ratkaisuja ongelmiin. Työn tuloksena saatu tieto on kyseisille liiketoimintayksiköille tärkeää tulevaisuuden kannattavuuden ja jatkuvuuden kannalta. Työn alun teoriaosuudessa esitellään Suomen sähkönsiirtojärjestelmä, käydään läpi voimajohto- ja sähköasemarakentamisen perusteet sekä esitellään kirjallisuuskatsaus projektiliiketoiminnasta. Teoriaosuutta hyödynnetään myöhemmissä tarkasteluissa joissa pyrittiin löytämään kustannuslaskennan ongelmia. Tutkimuksen tärkein tavoite oli löytää tämän hetkisen kustannuslaskennan ongelmakohdat. Tutkimukseen sisältyy tarjouslaskentaohjelmiston koekäyttö sekä sen analysointi. Työn lopputuloksena todetaan, ettei tarkasteltu ohjelma ole sopiva voimajohto- tai sähköasematarjouslaskennan toteutukseen. Ohjelma on laskentatarkkuudeltaan hyvä, mutta ohjelman käyttö hidastaa ja vaikeuttaa sekä laskennan että projektin talouden seurannan suorittamista. Lopputuloksissa todetaan myös erinäisiä pienempiä kehityskohteita tarjouslaskennan sujuvoittamiseksi ja sen tarkkuuden parantamiseksi. 

Calculation of nondifferential properties for atomic ground states /

A new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the trial function. Applications to first row atoms are then described. We obtain results which are more satisfactory than the ones obtained previously using Monte Carlo methods, despite the relative crudeness of our trial functions. Also, a comparison is made with results of highly accurate post-Hartree Fock calculations, thereby illuminating the nodal error in our estimates. Taking into account the CPU time spent, our results, particularly for the 8 operator, have a relatively large variance. Several ways of improving the eflSciency together with some extensions of the algorithm are suggested.

Flow regime prediction via froude number calculation in a rock-bedded stream

Mathematical predictions of flow conditions along a steep gradient rock bedded stream are examined. Stream gage discharge data and Manning's Equation are used to calculate alternative velocities, and subsequently Froude Numbers, assuming varying values of velocity coefficient, full depth or depth adjusted for vertical flow separation. Comparison of the results with photos show that Froude Numbers calculated from velocities derived from Manning's Equation, assuming a velocity coefficient of 1.30 and full depth, most accurately predict flow conditions, when supercritical flow is defined as Froude Number values above 0.84. Calculated Froude Number values between 0.8 and 1.1 correlate well with observed transitional flow, defined as the first appearance of small diagonal waves. Transitions from subcritical through transitional to clearly supercritical flow are predictable. Froude Number contour maps reveal a sinuous rise and fall of values reminiscent of pool riffle energy distribution.

'Art is the New Steel': Marketing Creative Urbanism in Twenty-First Century Hamilton, Ontario

As a major manufacturing hub in southern Ontario, Hamilton enjoyed considerable economic stability during the twentieth century. However, like most industrial-based cities, Hamilton’s role as a North American manufacturing producer has faded since the 1970’s. This has resulted in dramatic socio-economic impacts, most of which are centered on the inner city. There have been many attempts to revive the core. This includes Hamilton’s most recent urban renewal plans, based upon the principles of Richard Florida’s creative city hypothesis and Ontario’s Places to Grow Act (2005). Common throughout all of Hamilton’s urban renewal initiatives has been the role of the local press. In this thesis I conduct a discourse analysis of media based knowledge production. I show that the local press reproduces creative city discourses as local truths to substantiate and validate a revanchist political agenda. By choosing to celebrate the creative class culture, the local press fails to question its repercussions

Unrestricted hartree-fock calculation of the ionization potential of small Hg_n clusters

The ionization potential of small Hg_n clusters has been calculated. For the first time good agreement with experimental results has been obtained. It is shown that interatomic Coulomb interactions are important. The energy of Hg_n^+ is calculated using the unrestricted inhomogeneous Hartree-Fock approximation. As a consequence of a change in the charge distribution in Hg_n^+ , we obtain an abrupt change in the slope of the ionization potential at the critical cluster size n_cr ~ 14. The presented results are expected to be valid for covalent clusters in between ionized van der Waals clusters and metallic clusters.

Many-electron relativistic calculation and interpretation of atomic processes in time dependent heavy-ion scattering

The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigenvalues and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P(b) curves for the Ne K-hole excitation for the systems F{^8+} - Ne and F{^6+} - Ne as examples are discussed.

ICTINEUAUV wins the First SAUC-E competition

A pioneer team of students of the University of Girona decided to design and develop an autonomous underwater vehicle (AUV) called ICTINEU-AUV to face the Student Autonomous Underwater Challenge-Europe (SAUC-E). The prototype has evolved from the initial computer aided design (CAD) model to become an operative AUV in the short period of seven months. The open frame and modular design principles together with the compatibility with other robots previously developed at the lab have provided the main design philosophy. Hence, at the robot's core, two networked computers give access to a wide set of sensors and actuators. The Gentoo/Linux distribution was chosen as the onboard operating system. A software architecture based on a set of distributed objects with soft real time capabilities was developed and a hybrid control architecture including mission control, a behavioural layer and a robust map-based localization algorithm made ICTINEU-AUV the winning entry

Programming Principles: Testing and Debugging

In this session we look at the sorts of errors that occur in programs, and how we can use different testing and debugging strategies (such as unit testing and inspection) to track them down. We also look at error handling within the program and at how we can use Exceptions to manage errors in a more sophisticated way. These slides are based on Chapter 6 of the Book 'Objects First with BlueJ'