Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

© 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant ('RI-LVL'), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

Spaces of Order: An African Poetics of Space

“Spaces of Order” argues that the African novel should be studied as a revolutionary form characterized by aesthetic innovations that are not comprehensible in terms of the novel’s European archive of forms. It does this by mapping an African spatial order that undermines the spatial problematic at the formal and ideological core of the novel—the split between a private, subjective interior, and an abstract, impersonal outside. The project opens with an examination of spatial fragmentation as figured in the “endless forest” of Amos Tutuola’s The Palmwine Drinkard (1952). The second chapter studies Chinua Achebe’s Things Fall Apart (1958) as a fictional world built around a peculiar category of space, the “evil forest,” which constitutes an African principle of order and modality of power. Chapter three returns to Tutuola via Ben Okri’s The Famished Road (1991) and shows how the dispersal of fragmentary spaces of exclusion and terror within the colonial African city helps us conceive of political imaginaries outside the nation and other forms of liberal political communities. The fourth chapter shows Nnedi Okorafor—in her 2014 science-fiction novel Lagoon—rewriting Things Fall Apart as an alien-encounter narrative in which Africa is center-stage of a planetary, multi-species drama. Spaces of Order is a study of the African novel as a new logic of world making altogether.

Identity Change Impacts Autobiographical Reconstruction of Identity-Relevant Events: Influences of the Self-System on Remembering

The focus on how one is behaving, feeling, and thinking, provides a powerful source of self-knowledge. How is this self-knowledge utilized in the dynamic reconstruction of autobiographical memories? How, in turn, might autobiographical memories support identity and the self-system? I address these questions through a critical review of the literature on autobiographical memory and the self-system, with a special focus on the self-concept, self-knowledge, and identity. I then outline the methods and results of a prospective longitudinal study examining the effects of an identity change on memory for events related to that identity. Participant-rated memory characteristics, computer-generated ratings of narrative content and structure, and neutral-observer ratings of coherence were examined for changes over time related to an identity-change, as well as for their ability to predict an identity-change. The conclusions from this study are threefold: (1) when the rated centrality of an event decreases, the reported instances of retrieval, as well as the phenomenology associated with retrieval and the number of words used to describe the memory, also decrease; (2) memory accuracy (here, estimating past behaviors) was not influenced by an identity change; and (3) remembering is not unidirectional – characteristics of identity-relevant memories and the life story predict and may help support persistence with an identity (here, an academic trajectory).

Politics and Poetics of the Novel: Using Domesticity to Create the Nation

This thesis examines how the depiction of the family during war reinforces or challenges societal values in three nineteenth-century novels. The primary focus lies in three novels by Sir Walter Scott, Leo Tolstoy, and Harriet Beecher Stowe that represent the perspectives of England, Russia, and the United States, respectively, and their evolving nationalism as the roots of the Napoleonic Wars and the American Civil War became visible. By investigating the interaction between economic classes, it can be concluded that the preservation of the family is inherently dependent on social status in some nations, while in others, it is integral to daily life regardless of class. The backdrop of impending war only serves to heighten national differences, overturn the organization of the family hierarchy, and redefine the idea of the modern household.

The Market for Apples: A Theory of Identity and Consumption

This paper presents an economic model of the effects of identity and social norms on consumption patterns. By incorporating qualitative studies in psychology and sociology, I propose a utility function that features two components – economic (functional) and identity elements. This setup is extended to analyze a market comprising a continuum of consumers, whose identity distribution along a spectrum of binary identities is described by a Beta distribution. I also introduce the notion of salience in the context of identity and consumption decisions. The key result of the model suggests that fundamental economic parameters, such as price elasticity and market demand, can be altered by identity elements. In addition, it predicts that firms in perfectly competitive markets may associate their products with certain types of identities, in order to reduce product substitutability and attain price-setting power.

cDNA for the human beta 2-adrenergic receptor: a protein with multiple membrane-spanning domains and encoded by a gene whose chromosomal location is shared with that of the receptor for platelet-derived growth factor.

We have isolated and sequenced a cDNA encoding the human beta 2-adrenergic receptor. The deduced amino acid sequence (413 residues) is that of a protein containing seven clusters of hydrophobic amino acids suggestive of membrane-spanning domains. While the protein is 87% identical overall with the previously cloned hamster beta 2-adrenergic receptor, the most highly conserved regions are the putative transmembrane helices (95% identical) and cytoplasmic loops (93% identical), suggesting that these regions of the molecule harbor important functional domains. Several of the transmembrane helices also share lesser degrees of identity with comparable regions of select members of the opsin family of visual pigments. We have localized the gene for the beta 2-adrenergic receptor to q31-q32 on chromosome 5. This is the same position recently determined for the gene encoding the receptor for platelet-derived growth factor and is adjacent to that for the FMS protooncogene, which encodes the receptor for the macrophage colony-stimulating factor.

Informatic Opacity: Biometric Facial Recognition and the Aesthetics and Politics of Defacement

Confronting the rapidly increasing, worldwide reliance on biometric technologies to surveil, manage, and police human beings, my dissertation Informatic Opacity: Biometric Facial Recognition and the Aesthetics and Politics of Defacement charts a series of queer, feminist, and anti-racist concepts and artworks that favor opacity as a means of political struggle against surveillance and capture technologies in the 21st century. Utilizing biometric facial recognition as a paradigmatic example, I argue that today's surveillance requires persons to be informatically visible in order to control them, and such visibility relies upon the production of technical standardizations of identification to operate globally, which most vehemently impact non- normative, minoritarian populations. Thus, as biometric technologies turn exposures of the face into sites of governance, activists and artists strive to make the face biometrically illegible and refuse the political recognition biometrics promises through acts of masking, escape, and imperceptibility. Although I specifically describe tactics of making the face unrecognizable as "defacement," I broadly theorize refusals to visually cohere to digital surveillance and capture technologies' gaze as "informatic opacity," an aesthetic-political theory and practice of anti- normativity at a global, technical scale whose goal is maintaining the autonomous determination of alterity and difference by evading the quantification, standardization, and regulation of identity imposed by biometrics and the state. My dissertation also features two artworks: Facial Weaponization Suite, a series of masks and public actions, and Face Cages, a critical, dystopic installation that investigates the abstract violence of biometric facial diagramming and analysis. I develop an interdisciplinary, practice-based method that pulls from contemporary art and aesthetic theory, media theory and surveillance studies, political and continental philosophy, queer and feminist theory, transgender studies, postcolonial theory, and critical race studies.

The Politics of Gender Socialization

This manuscript is comprised of three papers that examine the far-reaching and often invisible political outcomes of gender role socialization in the United States. These papers focus primarily on two areas: political confidence amongst girls and women, and the effects of gender on survey measurement and data quality.

Chapter one focuses on political confidence, and the likelihood that women will run for political office. Women continue to be underrepresented at all levels of political leadership, and their lack of political ambition, relative to men, has been identified as a primary cause. In this paper, I explore the relationship between an individual's masculinity and femininity and her development of political ambition. Using original survey data from the 2012 Cooperative Congressional Election Study (CCES), I first empirically demonstrate that gender (masculinity/femininity) and sex (male/female) are unique elements of identity and, moreover, are both independently related to political ambition. I then explore the relevance of gender for the study of candidate emergence, testing whether and how masculinity and femininity might be related to political ambition are supported empirically. While the results suggest that masculinity is positively associated with the development of political ambition, the relationship between femininity and candidate emergence seems to be more complicated and not what prevailing stereotypes might lead us to expect. Moreover, while the relationship between masculinity and political ambition is the same for men and women, the relationship between femininity and political ambition is very different for women than it is for men. This study suggests that gender role socialization is highly related with both men's and women's desire to seek positions of political leadership.

Chapter two continues this exploration of gendered differences in the development of political ambition, this time exploring how social attractiveness and gendered perceptions of political leadership impact the desire to hold political office.Women are persistently underrepresented as candidates for public office and remain underrepresented at all levels of government in the United States. Previous literature suggests that the gendered ambition gap, gender socialization, insufficient recruitment, media scrutiny, family responsibilities, modern campaign strategies, and political opportunity structures all contribute to the gender imbalance in pools of officeholders and candidates. To explain women's reticence to run, scholars have offered explanations addressing structural, institutional, and individual-level factors that deter women from becoming candidates, especially for high positions in the U.S. government. This paper examines a previously unexplored factor: how dating and socialized norms of sexual attraction affect political ambition. This study investigates whether young, single, and heterosexual women's desire for male attention and fear of being perceived as unattractive or "too ambitious" present obstacles to running for office. The results of these experiments suggest that social expectations about gender, attraction and sexuality, and political office-holding may contribute to women's reticence to pursue political leadership. Chapter two is a co-authored work and represents the joint efforts of Laura Lazarus Frankel, Shauna Shames, and Nadia Farjood.

Chapter 3 bridges survey methodology and gender socialization, focusing on how interviewer sex affects survey measurement and data quality. Specifically, this paper examines whether and how matching interviewer and respondent sex affects panel attrition--respondents dropping out of the study after participating in the first wave. While the majority of research on interviewer effects suggests that matching interviewer and respondent characteristics (homophily) yields higher quality data, little work has examined whether this pattern holds true in the area of panel attrition. Using paradata from the General Social Survey (GSS), I explore this question. My analysis reveals that, despite its broader positive effects on data quality, matching interviewer and respondent sex increases likelihood to attrit. Interestingly, this phenomenon only emerges amongst male respondents. However, while assigning female interviewers to male respondents decreases their propensity to attrit, it also increases the likelihood of biased responses on gender related items. These conflicting outcomes represent a tradeoff for scholars and survey researchers, requiring careful consideration of mode, content, and study goals when designing surveys and/or analyzing survey data. The implications of these patterns and areas for further research are discussed.

Together, these papers illustrate two ways that gender norms are related to political outcomes: they contribute to patterns of candidate emergence and affect the measurement of political attitudes and behaviors.