A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

Large landslides on passive continental margins: processes, hypotheses and outstanding questions

The volume, area affected, and runout of submarine landslides can exceed those of terrestrial events by two orders of magnitude. The Storegga Slide off Norway affected an area the size of Scotland and moved enough sediment to bury the entire country to a depth of 80 m. Modern geophysics provides a clear picture of large landslides and what their source and depositional areas look like. From this, we can deduce the processes that operated during downslope transport. However, our understanding of many aspects of landslide processes is based on hypotheses that are difficult to test. Elevated pore pressures are essential for landslide initiation on low continental margin slopes, yet understanding of how high pressures are generated or how fluid migration affects slope stability is limited. Sediments may be pre-conditioned for failure by the processes that originally deposited them, e.g., through creation of weak layers, but the processes and parameters that might control this are largely unknown. <br/

Community Gardening: Integrating Social Responsibility and Sustainability in a Higher Education Setting—A Case Study from Australia

Community gardening (CG) has been the subject of growing interest, both within and without the realm of academia. The reasons for this increase in interest are straightforward, given that CG typically offers benefits in at least three areas: (1) fostering a sense of community among contributing stakeholders; (2) promoting a sense of social responsibility; and (3) heightening awareness in areas of sustainability. As such CG is typically recognised as having the capacity to conjointly meet core human needs. This paper presents a case study that describes the inception and progressive implementation of a community garden project (“campus greening”), set within the university context of a private higher education (HE) provider in Brisbane, Australia. The paper charts progress made to date, highlights hurdles that have had to be overcome, distils relevant lessons learned, and extrapolates success factors for future similar projects. Capitalising on ‘right timing’ emerges as a critical success factor for incentivising, progressing and implementing CG projects. The case study analysis also culminates in a shortlist of tentative recommendations for different stakeholders: (1) soliciting input from alternative leaders; (2) building supportive interdepartmental coalitions; (3) building a broad stakeholder base; and (4) building momentum and support through unconventional means. Experiences and lessons gathered in this paper will be useful for education stakeholders who are interested to use CG to promote community, social responsibility, and sustainability