A new efficient approach to the direct restricted active space self-consistent field method

An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

The curvature of the conical intersection seam: an approximate second-order analysis

We present a method for analyzing the curvature (second derivatives) of the conical intersection hyperline at an optimized critical point. Our method uses the projected Hessians of the degenerate states after elimination of the two branching space coordinates, and is equivalent to a frequency calculation on a single Born-Oppenheimer potential-energy surface. Based on the projected Hessians, we develop an equation for the energy as a function of a set of curvilinear coordinates where the degeneracy is preserved to second order (i.e., the conical intersection hyperline). The curvature of the potential-energy surface in these coordinates is the curvature of the conical intersection hyperline itself, and thus determines whether one has a minimum or saddle point on the hyperline. The equation used to classify optimized conical intersection points depends in a simple way on the first- and second-order degeneracy splittings calculated at these points. As an example, for fulvene, we show that the two optimized conical intersection points of C2v symmetry are saddle points on the intersection hyperline. Accordingly, there are further intersection points of lower energy, and one of C2 symmetry - presented here for the first time - is found to be the global minimum in the intersection space

Haunting the knowledge economy

This highly original book provides an engaging and critical introduction to the knowledge economy. The knowledge economy is a potent force pervading global and national policy circles. Yet few people outside the field of economics understand its central ideas and practices. This book makes these accessible. But it does much more. It provokes 'conversations' between the knowledge economy and those marginalized economies that haunt it: the risk, gift, libidinal and survival economies. These illuminate the knowledge economy's shortcomings and point to alternative possible systems of exchange and sets of values. This multi-disciplinary study takes the knowledge economy out of the hands of the economists and brings it into creative tension with the ideas of key thinkers from sociology, anthropology, philosophy and ecology. Illustrating the benefits of conversing with the ghosts of alternative economies, this provocative book will unsettle the way in which the knowledge economy is understood. Groundbreaking and globally applicable, it has been authored by internationally respected authors and its conceptual breadth pertains to a range of disciplines and gives it its wide appeal.<br />

'Creative destruction': knowledge economy policy and the future of arts and humanities in the academy

Policy conceptualizations of the global knowledge economy have led to the channelling of much Higher Education and Research and Development funding into the priority areas of science and technology. Among other things, this diversion of funding calls into question the future of traditional humanities and creative arts faculties. How these faculties, and the disciplines within them, might reconfigure themselves for the knowledge economy is, therefore, a question of great importance, although one that as yet has not been adequately answered. This paper explores some of the reasons for this by looking at how innovation in the knowledge economy is typically theorized. It takes one policy trajectory informing Australia's key innovation statement as an example. It argues that, insofar as the formation of this knowledge economy policy has been informed by a techno-economic paradigm, it works to preclude many humanities and creative arts disciplines. This paper, therefore, looks at how an alternative theorization of the knowledge economy might offer a more robust framework from within which to develop humanities and creative arts Higher Education and Research policy in the knowledge economy, both in Australia and internationally.<br />1 This article draws on the Australian Research Council project, Knowledge/economy/society: a sociological study of an education policy discourse in Australia in globalising circumstances, being conducted by Jane Kenway, Elizabeth Bullen and Simon Robb. This 3-year project looks at how understandings of the knowledge economy and knowledge society inform current education policy and, in turn, how this policy translates into educational practice. The methodology includes policy analysis, interviews with policy makers in government, and supranational organizations. It also includes cameo studies of innovative educational practice, two of which we draw on here. <br />

The knowledge economy, the techno-preneur and the problematic future of the university

Knowledge economy policies are currently very powerful drivers of change in contemporary university approaches to research. They typically orientate universities to a national innovation system which both positions knowledge as the key factor of economic growth and sees the main purpose of knowledge as contributing to such growth. In this article, the authors explain the economic logic informing such policy interventions in university research and look at the conceptualisation of national innovation systems in various national and international policy sites around the world. Their interest is in what these particular sets of policies have in common, not in how they differ. They introduce three key themes of such systems and the academics they seek to produce. These themes are their techno-scientific orientation, network characteristics and commercial imperatives. The corresponding implied subjects are the techno-scientist, the knowledge networker and the entrepreneur. The authors make the case that evident in such constructions of the future of universities are some unacknowledged and under-acknowledged problems, one of which is a failure to recognise the power of the gift economies of academic culture.<br />

Can universities be good corporate citizens?

As universities respond to a prolonged period of economic rationalism there appears to be resignation, for the most part, that the role of a university is not what it once was. By adopting the operational strictures of economy, efficiency and performance, many universities are behaving like and being run as though they were a business. The term &lsquo;corporate university&rsquo; now carries much meaning and has been the subject of significant discourse over the last decade. Resource limitations, political influences and competitive pressures are commonplace with implications for the way in which a university can fulfil a role in society, however that is defined. In this paper we consider the notion of corporate citizenship and ask whether this concept is relevant to the role of a university in Australia and New Zealand. In these countries universities are substantially (although progressively less so) funded by the government and are public service entities. The application of corporate citizenship to universities serves to highlight the duality of these institutions, which operate like corporations, and yet have more obvious historically based obligations to society. The comparison also suggests that as corporations are becoming more aware of the long-term benefits of a societal role for business entities that universities appear to be moving in the opposite direction. With a few exceptions academics have been reluctant to engage in public debates. They have progressively lost control of their working environment. The risk is that the public interest will have no place in the corporatised university of the 21st century unless academics increase their critic and conscience activities.<br />