Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab-initio Hamiltonians

Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition metals. Our approach uses a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle Hamiltonian, and from these obtains maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and two-particle Coulomb matrix elements are calculated. The resulting second-quantized multi-band Hamiltonian with ab-initio parameters is studied within the simplest many-body approximation, namely the unscreened, self-consistent HFA, which takes into account exact exchange and is free of self-interactions. Although the d-bands sit considerably lower within HFA than within the local (spin) density approximation L(S)DA, the exchange splitting and magnetic moments for ferromagnetic Fe, Co, and Ni are only slightly larger in HFA than what is obtained either experimentally or within LSDA. The HFA total energies are lower than the corresponding LSDA calculations. We believe that this same approach can be easily extended to include more sophisticated ab-initio many-body treatments of the electronic structure of solids.Comment: 11 papes, 7 figures, 5 table

Reducing the environmental impact of surgery on a global scale: systematic review and co-prioritization with healthcare workers in 132 countries

Background Healthcare cannot achieve net-zero carbon without addressing operating theatres. The aim of this study was to prioritize feasible interventions to reduce the environmental impact of operating theatres. Methods This study adopted a four-phase Delphi consensus co-prioritization methodology. In phase 1, a systematic review of published interventions and global consultation of perioperative healthcare professionals were used to longlist interventions. In phase 2, iterative thematic analysis consolidated comparable interventions into a shortlist. In phase 3, the shortlist was co-prioritized based on patient and clinician views on acceptability, feasibility, and safety. In phase 4, ranked lists of interventions were presented by their relevance to high-income countries and low–middle-income countries. Results In phase 1, 43 interventions were identified, which had low uptake in practice according to 3042 professionals globally. In phase 2, a shortlist of 15 intervention domains was generated. In phase 3, interventions were deemed acceptable for more than 90 per cent of patients except for reducing general anaesthesia (84 per cent) and re-sterilization of ‘single-use’ consumables (86 per cent). In phase 4, the top three shortlisted interventions for high-income countries were: introducing recycling; reducing use of anaesthetic gases; and appropriate clinical waste processing. In phase 4, the top three shortlisted interventions for low–middle-income countries were: introducing reusable surgical devices; reducing use of consumables; and reducing the use of general anaesthesia. Conclusion This is a step toward environmentally sustainable operating environments with actionable interventions applicable to both high– and low–middle–income countries

Biocontrol in Australia: Can a carp herpesvirus (CyHV-3) deliver safe and effective ecological restoration?

The Australian Government is considering Cyprinid herpesvirus 3 (CyHV-3) for biocontrol of invasive common carp (Cyprinus carpio L.). We review the evidence-base for its potential ecological risks, benefits and effectiveness. Lower carp abundance may boost native fish biomass and improve water clarity, but there is little evidence available to suggest that the virus, alone or used in combination with other methods, can deliver effective or safe biocontrol. Further, the virus may already be present in Australia. Overseas, the virus has caused sporadic and localized mortalities of carp in lakes and rivers, but has generally had no long-term measurable effect on wild carp or native fish populations. The temperature range of disease (18–28 °C), unknown co-factors causing outbreaks, and predictable re-colonization and recruitment boom of immune and virus-resistant carp, following a biocontrol release, remain formidable and unmitigated barriers to success. CyHV-3 infection trials on Australian biota have unexplained high mortality rates of recreationally-important and threatened fishes, and the role of asymptomatic carriers remains uncertain. Finally, Australia has national and international obligations to ensure that there are no perverse outcomes from biocontrol actions. Despite political pressure, there is no environmental justification to rush the release of this virus. To achieve the Government goals of restoring native biodiversity we advocate that key uncertainties, risks and efficacy barriers first need to be addressed. It is only then that viral biocontrol could be considered a viable tool to complement broader ecological restoration strategies for Australia’s waterways