New developments in state-specific multireference coupled-cluster theory

Coupled-cluster theory in its single-reference formulation represents one of the most successful approaches in quantum chemistry for the description of atoms and molecules. To extend the applicability of single-reference coupled-cluster theory to systems with degenerate or near-degenerate electronic configurations, multireference coupled-cluster methods have been suggested. One of the most promising formulations of multireference coupled cluster theory is the state-specific variant suggested by Mukherjee and co-workers (Mk-MRCC). Unlike other multireference coupled-cluster approaches, Mk-MRCC is a size-extensive theory and results obtained so far indicate that it has the potential to develop to a standard tool for high-accuracy quantum-chemical treatments. This work deals with developments to overcome the limitations in the applicability of the Mk-MRCC method. Therefore, an efficient Mk-MRCC algorithm has been implemented in the CFOUR program package to perform energy calculations within the singles and doubles (Mk-MRCCSD) and singles, doubles, and triples (Mk-MRCCSDT) approximations. This implementation exploits the special structure of the Mk-MRCC working equations that allows to adapt existing efficient single-reference coupled-cluster codes. The algorithm has the correct computational scaling of d*N^6 for Mk-MRCCSD and d*N^8 for Mk-MRCCSDT, where N denotes the system size and d the number of reference determinants. For the determination of molecular properties as the equilibrium geometry, the theory of analytic first derivatives of the energy for the Mk-MRCC method has been developed using a Lagrange formalism. The Mk-MRCC gradients within the CCSD and CCSDT approximation have been implemented and their applicability has been demonstrated for various compounds such as 2,6-pyridyne, the 2,6-pyridyne cation, m-benzyne, ozone and cyclobutadiene. The development of analytic gradients for Mk-MRCC offers the possibility of routinely locating minima and transition states on the potential energy surface. It can be considered as a key step towards routine investigation of multireference systems and calculation of their properties. As the full inclusion of triple excitations in Mk-MRCC energy calculations is computational demanding, a parallel implementation is presented in order to circumvent limitations due to the required execution time. The proposed scheme is based on the adaption of a highly efficient serial Mk-MRCCSDT code by parallelizing the time-determining steps. A first application to 2,6-pyridyne is presented to demonstrate the efficiency of the current implementation.

Institutions, Anomie, and Violent Crime: Clarifying and Elaborating Institutional-Anomie Theory

A limited but accumulating body of research and theoretical commentary offers support for core claims of the “institutional-anomie theory” of crime (IAT) and points to areas needing further development. In this paper, which focuses on violent crime, we clarify the concept of social institutions, elaborate the cultural component of IAT, derive implications for individual behavior, summarize empirical applications, and propose directions for future research. Drawing on Talcott Parsons, we distinguish the “subjective” and “objective” dimensions of institutional dynamics and discuss their interrelationship. We elaborate on the theory’s cultural component with reference to Durkheim’s distinction between “moral” and “egoistic” individualism and propose that a version of the egoistic type characterizes societies in which the economy dominates the institutional structure, anomie is rampant, and levels of violent crime are high. We also offer a heuristic model of IAT that integrates macro- and individual levels of analysis. Finally, we discuss briefly issues for the further theoretical elaboration of this macro-social perspective on violent crime. Specifically, we call attention to the important tasks of explaining the emergence of economic dominance in the institutional balance of power and of formulating an institutional account for distinctive punishment practices, such as the advent of mass incarceration in the United States.

Applying prospect theory to predict new venture creation

Although prior research on new venture creation has identified several antecedents that differentiate entrepreneurs from non-entrepreneurs, scholars still have an incomplete understanding of the factors and decision processes that lead an individual to become an entrepreneur. By applying prospect theory, we introduce the reference point as an important antecedent of new venture creation. Testing our research model and hypotheses with entrepreneurs and employees, results show that entrepreneurs set more aspiring reference points and therefore find themselves more often in a perceived loss situation. Results are also robust when testing for entrepreneurial intention of business graduate students. According to prospect theory, the perceived loss triggers more risk-seeking behavior. Summing up, the reference point has a positive effect on new venture creation and differentiates entrepreneurs from nonentrepreneurs. We discuss theoretical and managerial implications of the findings and develop avenues for future research.

A new model construction by making a detour via intuitionistic theories I: Operational set theory without choice is Π1-equivalent to KP

We introduce a version of operational set theory, OST−, without a choice operation, which has a machinery for Δ0Δ0 separation based on truth functions and the separation operator, and a new kind of applicative set theory, so-called weak explicit set theory WEST, based on Gödel operations. We show that both the theories and Kripke–Platek set theory KPKP with infinity are pairwise Π1Π1 equivalent. We also show analogous assertions for subtheories with ∈-induction restricted in various ways and for supertheories extended by powerset, beta, limit and Mahlo operations. Whereas the upper bound is given by a refinement of inductive definition in KPKP, the lower bound is by a combination, in a specific way, of realisability, (intuitionistic) forcing and negative interpretations. Thus, despite interpretability between classical theories, we make “a detour via intuitionistic theories”. The combined interpretation, seen as a model construction in the sense of Visser's miniature model theory, is a new way of construction for classical theories and could be said the third kind of model construction ever used which is non-trivial on the logical connective level, after generic extension à la Cohen and Krivine's classical realisability model.

Sexual initiation of U.S. Latino and Colombian high school students: Toward a new theory of adolescent sexuality and implications for sexual health prevention and promotion

The general research question for this dissertation was: do the data on adolescent sexual experiences and sexual initiation support the explicit or implicit adolescent sexuality theories informing the sexual health interventions currently designed for youth? To respond to this inquiry, three different studies were conducted. The first study included a conceptual and historical analysis of the notion of adolescence introduced by Stanley Hall, the development of an alternative model based on a positive view of adolescent sexuality, and the rationale for introducing to adolescent sexual health prevention programs the new definitions of sexual health and the social determinants of health approach. The second one was a quantitative study aimed at surveying not only adolescents' risky sexual behaviors but also sexual experiences associated with desire/pleasure which have been systematically neglected when investigating the sexual and reproductive health of the youth. This study was conducted with a representative sample of the adolescents attending public high schools in the State of Caldas in the Republic of Colombia. The third study was a qualitative analysis of 22 interviews conducted with male and female U.S. Latino adolescents on the reasons for having had or having not had vaginal sex. The more relevant results were: most current adolescent sexual health prevention programs are still framed in a negative approach to adolescent sexuality developed a century ago by Stanley Hall and Sigmund Freud which do not accept the adolescent sexual experience and propose its sublimation. In contrast, the Colombian study indicates that, although there are gender differences, adolescence is for males and females a normal period of sexual initiation not limited to coital activity, in which sexual desire/pleasure is strongly associated with sexual behavior. By the same token, the study about the reasons for having had or not had initiated heterosexual intercourse indicated that curiosity, sexual desire/pleasure, and love are basic motivations for deciding to have vaginal sexual intercourse for the first time and that during adolescence, young women and men reach the cognitive development necessary for taking conscious decisions about their sexual acts. The findings underline the importance of asking pertinent questions about desire/pleasure when studying adolescent sexuality and adopting an evidence-based approach to sexual health interventions.^

The theory of functions of a complex variable. [Lectures] New York University, Institute for Mathematics and Mechanics.

"First edition 1948. Second printing 1952."

The new Germany : national socialist government in theory and practice /

Bibliography: p. 185-196.

Theory of wave propagation. [Lectures given at New York University.]

Caption title.

The theory and practice of tone relations : a condensed course of harmony designed for the New England Conservatory of Music, Boston, Mass /

Mode of access: Internet.

A new theory and prospectus of the Persian verbs, with their Hindoostanee synonimes in Persian and English.

Persian and English text, with added title-page in Persian.

A new theory of consumptions, more especially of a phthisis or consumption of the lungs ... /

Mode of access: Internet.