Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling

A new approach to treating large Z systems by quantum Monte Carlo has been developed. It naturally leads to notion of the 'valence energy'. Possibilities of the new approach has been explored by optimizing the wave function for CuH and Cu and computing dissociation energy and dipole moment of CuH using variational Monte Carlo. The dissociation energy obtained is about 40% smaller than the experimental value; the method is comparable with SCF and simple pseudopotential calculations. The dipole moment differs from the best theoretical estimate by about 50% what is again comparable with other methods (Complete Active Space SCF and pseudopotential methods).

Exact property estimation from diffusion Monte Carlo with minimal stochastic reconfiguration /

Our objective is to develop a diffusion Monte Carlo (DMC) algorithm to estimate the exact expectation values, ($o|^|^o), of multiplicative operators, such as polarizabilities and high-order hyperpolarizabilities, for isolated atoms and molecules. The existing forward-walking pure diffusion Monte Carlo (FW-PDMC) algorithm which attempts this has a serious bias. On the other hand, the DMC algorithm with minimal stochastic reconfiguration provides unbiased estimates of the energies, but the expectation values ($o|^|^) are contaminated by ^, an user specified, approximate wave function, when A does not commute with the Hamiltonian. We modified the latter algorithm to obtain the exact expectation values for these operators, while at the same time eliminating the bias. To compare the efficiency of FW-PDMC and the modified DMC algorithms we calculated simple properties of the H atom, such as various functions of coordinates and polarizabilities. Using three non-exact wave functions, one of moderate quality and the others very crude, in each case the results are within statistical error of the exact values.

The reliability of an isometric test based on constant perception of effort

To date there is no documented procedure to extrapolate findings of an isometric nature to a whole body performance setting. The purpose of this study was to quantify the reliability of perceived exertion to control neuromuscular output during an isometric contraction. 21 varsity athletes completed a maximal voluntary contraction and a 2 min constant force contraction at both the start and end of the study. Between pre and post testing all participants completed a 2 min constant perceived exertion contraction once a day for 4 days. Intra-class correlation coefficient (R=O.949) and standard error of measurement (SEM=5.12 Nm) concluded that the isometric contraction was reliable. Limits of agreement demonstrated only moderate initial reliability, yet with smaller limits towards the end of 4 training sessions. In conclusion, athlete's na"ive to a constant effort isometric contraction will produce reliable and acceptably stable results after 1 familiarization sessions has been completed.

Novices' learning from the Internet : an exploration of navigation behaviours, learner-related factors, and mental effort

The current study was an exploration of why some novices are more successful than their peers when learning from the Internet by examining the relations among time spent with relevant information and changes in invested mental effort during Internet navigations as well as achievement. Navigation behaviours and learner characteristics were investigated as predictors of time spent with relevant information and changes in mental effort. Undergraduates (N = 85, Mage = 20 years, 5 months) searched the Internet for information corresponding to a low knowledge topic for 20 min while their eye gaze and pupil size were recorded. Pupil diameter was used as an objective, continuous measure of mental effort. Participants also completed questionnaires or computer tasks pertaining to s e l f-regulated learning characteristics (general intrinsic goal orientation and effort regulation) and cognitive factors (working memory control, distractibility and cognitive style). All analyses controlled for general mental ability, reading comprehension, topic and Internet knowledge, and overall motivation. A greater proportion of time spent with relevant information predicted higher scores on an achievement test. Interestingly, time spent with relevant information partially mediated the positive relation between the frequency of increases in invested mental effort and achievement. Surprisingly, intrinsic goal orientation was negatively related to time spent with relevant information and effort regulation was negatively related to the frequency of increases in invested mental effort. These findings have implications for supports when novices guide their own learning, especially when using the Internet.

Health-Enhancing Physical Activity and Well-Being: Is it How Often, How Long, or How Much Effort that Matters? A Test of Basic Psychological Needs Theory

The primary objectives of the present study were 1) to examine the relationship between health-enhancing physical activity (HEPA) and well-being across the previous day and 2) to examine the role of basic psychological need satisfaction as a potential mediator of the HEPA – well-being relationship. Participants (N = 203) were a convenience sample of undergraduate students with data collected cross sectionally. HEPA was generally associated with well-being (r‟s ranged from .18 to .62). Multiple mediation analyses supported psychological need satisfaction as mechanisms underpinning the HEPA – well- being relationship. Subsequent analyses demonstrated that effort put forth in HEPA activities, as opposed to frequency or duration, uniquely predicted well-being. The role of effort was further highlighted in the multiple mediation analyses. As such future research may wish to investigate the utility of a HEPA program that facilitates effortful engagement and fulfillment of basic psychological needs.

Electrophysiological constituents of the P100 and N170 ERP complex: De-constructing of face processing using independent component analysis and robust estimation.

The initial timing of face-specific effects in event-related potentials (ERPs) is a point of contention in face processing research. Although effects during the time of the N170 are robust in the literature, inconsistent effects during the time of the P100 challenge the interpretation of the N170 as being the initial face-specific ERP effect. The interpretation of the early P100 effects are often attributed to low-level differences between face stimuli and a host of other image categories. Research using sophisticated controls for low-level stimulus characteristics (Rousselet, Husk, Bennett, & Sekuler, 2008) report robust face effects starting at around 130 ms following stimulus onset. The present study examines the independent components (ICs) of the P100 and N170 complex in the context of a minimally controlled low-level stimulus set and a clear P100 effect for faces versus houses at the scalp. Results indicate that four ICs account for the ERPs to faces and houses in the first 200ms following stimulus onset. The IC that accounts for the majority of the scalp N170 (icNla) begins dissociating stimulus conditions at approximately 130 ms, closely replicating the scalp results of Rousselet et al. (2008). The scalp effects at the time of the P100 are accounted for by two constituent ICs (icP1a and icP1b). The IC that projects the greatest voltage at the scalp during the P100 (icP1a) shows a face-minus-house effect over the period of the P100 that is less robust than the N 170 effect of icN 1 a when measured as the average of single subject differential activation robustness. The second constituent process of the P100 (icP1b), although projecting a smaller voltage to the scalp than icP1a, shows a more robust effect for the face-minus-house contrast starting prior to 100 ms following stimulus onset. Further, the effect expressed by icP1 b takes the form of a larger negative projection to medial occipital sites for houses over faces partially canceling the larger projection of icP1a, thereby enhancing the face positivity at this time. These findings have three main implications for ERP research on face processing: First, the ICs that constitute the face-minus-house P100 effect are independent from the ICs that constitute the N170 effect. This suggests that the P100 effect and the N170 effect are anatomically independent. Second, the timing of the N170 effect can be recovered from scalp ERPs that have spatio-temporally overlapping effects possibly associated with low-level stimulus characteristics. This unmixing of the EEG signals may reduce the need for highly constrained stimulus sets, a characteristic that is not always desirable for a topic that is highly coupled to ecological validity. Third, by unmixing the constituent processes of the EEG signals new analysis strategies are made available. In particular the exploration of the relationship between cortical processes over the period of the P100 and N170 ERP complex (and beyond) may provide previously unaccessible answers to questions such as: Is the face effect a special relationship between low-level and high-level processes along the visual stream?

La psychologie de l'effort et les doctrines contemporaines

UANL

Comparaison des performances relatives de différents modèles d'estimation de la valeur à risque.

Rapport de recherche

Educational Attainment of Second-Generation Immigrants in Belgium: an Estimation of the Assimilation Degree of Immigrants Based on Cross Section Analysis.

Rapport de recherche

Genre, santé et développement: les inégalités entre les hommes et les femmes dans la santé constituent-elles un frein au développement? Estimation empirique en coupe transversale dans un modèle Mankiw – Romer – Weil.

Rapport de recherche

Participation des femmes au marché du travail canadien. Estimation des fonctions d'offre de travail selon le statut de l'immigrant.

Rapport de recherche

Estimation non paramétrique d'une fonction d'évaluation d'options avec contraintes de monotonie et de convexité.

Rapport de recherche

Estimation de formes flexibles: une application au secteur manufacturier canadien.

Rapport de recherche

Le rendement de l'éducation au Canada en 1993 : une estimation par la méthode des variables instrumentales.

Rapport de recherche

Estimation des modèles à seuil STAR et SETAR par deux méthodes d'estimation indirecte.

Rapport de recherche