Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets

We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any localization method of choice and on the use of orbital-specific basis sets. The full set of localized orbitals of a large molecule is seen as an orbital mosaic where each tessera is made of only a few of them. The orbital tesserae are computed out of a set of embedded cluster pseudoeigenvalue coupled equations which are solved in a building-block self-consistent fashion. In each iteration, the embedded cluster equations are solved independently of each other and, as a result, the method is parallel at a high level of the calculation. In addition to full system calculations, the method enables to perform simpler, much less demanding embedded cluster calculations, where only a fraction of the localized molecular orbitals are variational while the rest are frozen, taking advantage of the transferability of the localized orbitals of a given localization method between similar molecules. Monitoring single point energy calculations of large poly(ethylene oxide) molecules and three dimensional carbon monoxide clusters using an extended Huckel Hamiltonian are presented.Comment: latex, 15 pages, 10 figures, accepted for publication in J.Chem.Phy

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.Comment: Revised manuscrip

Maximally-localized generalized Wannier functions for composite energy bands

We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the total spread sum_n [ _n - _n^2 ] of the Wannier functions in real space, our method proceeds directly from the Bloch functions as represented on a mesh of k-points, and carries out the minimization in a space of unitary matrices U_mn^k describing the rotation among the Bloch bands at each k-point. The method is thus suitable for use in connection with conventional electronic-structure codes. The procedure also returns the total electric polarization as well as the location of each Wannier center. Sample results for Si, GaAs, molecular C2H4, and LiCl will be presented.Comment: 22 pages, two-column style with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#nm_wan

No effects of plasticized microplastics on the body condition and reproduction of a marine fish

This study experimentally explored the influence of periodic consumption of polystyrene (PS) microplastic fragments on the body condition and fitness of a tropical marine fish. Adult damselfish, Acanthochromis polyacanthus, were pulse fed microplastic fragments bound with one of two different common plasticizers [di-2-ethylhexyl phthalate (DEHP), di-2-ethylhexyl terephthalate (DEHT)] together with virgin-plastic and no-plastic controls. Ingestion of plastic over a 150d period had no detectable effect on growth, indices of body condition, or gonadosomatic indices. Histology of the liver showed no detrimental effects of ingesting any of the plastic treatments on hepatocyte density or vacuolation. Plastic consumption had no effect on the number of clutches produced over the breeding period, the number of eggs, or the survival of embryos. It is believed that the relatively inert nature of PS, the low amount of plasticizers leached from the fragments and fast gut through-put times meant fish were exposed to low levels of toxic compounds

Not Only How Much but How: The Importance of Diversifying Funding Streams in a Reimagined Public Health System

Revenue diversification may be a synergistic strategy for transforming public health, yet few national or trend data are available. This study quantified and identified patterns in revenue diversification in public health before and during the COVID-19 pandemic. We used National Association of County and City Health Officials’ National Profile of Local Health Departments study data for 2013, 2016, 2019, and 2022 to calculate a yearly diversification index for local health departments. Respondents’ revenue portfolios changed fairly little between 2016 and 2022. Compared with less-diversified local health departments, well-diversified departments reported a balanced portfolio with local, state, federal, and clinical sources of revenue and higher per capita revenues. Less-diversified local health departments relied heavily on local sources and saw lower revenues. The COVID-19 period exacerbated these differences, with less-diversified departments seeing little revenue growth from 2019 to 2022. Revenue portfolios are an underexamined aspect of the public health system, and this study suggests that some organizations may be under financial strain by not having diverse revenue portfolios. Practitioners have ways of enhancing diversification, and policy attention is needed to incentivize and support revenue diversification to enhance the financial resilience and sustainability of local health departments

Non-take-up of benefits at the start of the COVID-19 pandemic

In this report, we look at the number of people eligible for UC but who didn't claim it, why they didn't claim, and their situation (funded by the Health Foundation)

Risk factors for breast cancer characterized by the estrogen receptor alpha A908G (K303R) mutation

Abstract Introduction Estrogen is important in the development of breast cancer, and its biological effects are mediated primarily through the two estrogen receptors alpha and beta. A point mutation in the estrogen receptor alpha gene, ESR1, referred to as A908G or K303R, was originally identified in breast hyperplasias and was reported to be hypersensitive to estrogen. We recently detected this mutation at a low frequency of 6% in invasive breast tumors of the Carolina Breast Cancer Study (CBCS). Methods In this report, we evaluated risk factors for invasive breast cancer classified according to the presence or absence of the ESR1 A908G mutation in the CBCS, a population-based case-control study of breast cancer among younger and older white and African-American women in North Carolina. Of the 653 breast tumors evaluated, 37 were ESR1 A908G mutation-positive and 616 were mutation-negative. Results ESR1 A908G mutation-positive breast cancer was significantly associated with a first-degree family history of breast cancer (odds ratio [OR] = 2.69, 95% confidence interval [CI] = 1.15 to 6.28), whereas mutation-negative breast cancer was not. Comparison of the two case subgroups supported this finding (OR = 2.65, 95% CI = 1.15 to 6.09). There was also the suggestion that longer duration of oral contraceptive (OC) use (OR = 3.73, 95% CI = 1.16 to 12.03; P trend = 0.02 for use of more than 10 years) and recent use of OCs (OR = 3.63, 95% CI = 0.80 to 16.45; P trend = 0.10 for use within 10 years) were associated with ESR1 A908G mutation-positive breast cancer; however, ORs for comparison of the two case subgroups were not statistically significant. Hormone replacement therapy use was inversely correlated with mutation-negative breast cancer, but the effect on mutation-positive cancer was unclear due to the small number of postmenopausal cases whose tumors carried the mutation. Mutation-negative breast cancer was associated with several reproductive factors, including younger age at menarche (OR = 1.46, 95% CI = 1.09 to 1.94) and greater total estimated years of ovarian function (OR = 1.82, 95% CI = 1.21 to 2.74). Conclusion These preliminary results suggest that OCs may interact with the ESR1 A908G mutant receptor to drive the development of some breast tumors

Community-based digital mental health interventions for traumatic brain injury patients: A scoping review

Traumatic brain injury (TBI) is a leading cause of long-term disability, often accompanied by mental health issues such as depression and anxiety. Digital mental health interventions (DMHIs) present promising opportunities for improving the management of these issues, offering solutions such as remote monitoring and outcome tracking through ecological momentary assessment. This scoping review aims to explore the current landscape of DMHIs and the use of patient-reported outcome measures (PROMs) in post-TBI populations. A systematic search across six databases identified 23 relevant studies, predominantly from high-income countries. Almost half of retrieved studies focused on mild TBI populations, with limited evidence reporting DMHI use exclusively in moderate or severe cases. The findings highlight the benefits of DMHIs, including real-time data collection, enhanced patient engagement, and the potential to improve care accessibility. However, challenges such as technology literacy, low response rates, and inconsistent measures of clinical efficacy were noted. Most interventions utilised asynchronous methods of communication, such as smartphone applications and SMS, with PROMs used to track emotional, behavioural, and psychological outcomes. A number of gaps were identified, including the need for more research in moderate and severe TBI cases, better integration into existing healthcare infrastructure, and standardisation of outcome measures. This review underscores the potential of DMHIs to enhance mental health care in TBI patients, while calling for more robust, user-centred designs and longer-term studies to ensure sustainability and effectiveness. Further, this review advocates for more interdisciplinary collaboration in the design and deployment of DMHIs, and the application of a systems-based approach to better integrate digital mental health technologies into TBI care pathways, with full consideration of people, systems, design, and risk. Future research should address these gaps to optimise post-injury care and outcomes for TBI patients when digital mental health solutions are implemented