Density fitting approach to Coulomb integrals for infinite systems with translational periodicity is reformulated in direct space. Despite of the Coulomb infinite decay of some integrals, direct-space calculation is shown to be feasible. Moreover, we show that the direct-space ansatz is completely equivalent to our previous formulation in reciprocal space. Computational demands scale linearly with the number of unit cells. In addition, direct-space treatment has some practical advantages over the reciprocal-space formulation. The efficiency of our scheme is demonstrated on systems with translational periodicity in one dimension. Computation time takes only a small fraction of the conventional calculation with exact integrals. We show that for infinite systems auxiliary basis sets of equally good quality as for molecules can be constructed in a systematic way.
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http://dx.doi.org/10.1063/1.2145877 | DOI Listing |
BMC Public Health
January 2025
Amsterdam UMC location Vrije Universiteit Amsterdam, Public and Occupational Health, De Boelelaan 1117, Amsterdam, the Netherlands.
Background: Developing interventions along with the population of interest using systems thinking is a promising method to address the underlying system dynamics of overweight. The purpose of this study is twofold: to gain insight into the perspectives of adolescents regarding: (1) the system dynamics of energy balance-related behaviours (EBRBs) (physical activity, screen use, sleep behaviour and dietary behaviour); and (2) underlying mechanisms and overarching drivers of unhealthy EBRBs.
Methods: We conducted Participatory Action Research (PAR) to map the system dynamics of EBRBs together with adolescents aged 10-14 years old living in a lower socioeconomic, ethnically diverse neighbourhood in Amsterdam East, the Netherlands.
Sci Rep
January 2025
Universidade Federal do Pará, Belém, 66075-110, Brazil.
In Brazil, health policies implemented over the last three decades have enabled rapid testing for HIV to be made available in primary health care services. However, although these policies are national, the implementation of actions is not uniform, as they depend on the local management of local health systems. In this context, the study identified the proportion of women from sexual minorities who had never tested for HIV and the factors associated with access, in a Metropolitan Region of the Brazilian Amazon.
View Article and Find Full Text PDFJ Cardiovasc Transl Res
January 2025
Cardiac Regeneration and Ageing Lab, Institute of Geriatrics (Shanghai University), Affiliated Nantong Hospital of Shanghai University (The Sixth People's Hospital of Nantong), School of Medicine, Shanghai University, Nantong, 226011, China.
HFpEF is a prevalent and complex type of heart failure. The concurrent presence of conditions such as obesity, hypertension, hyperglycemia, and hyperlipidemia significantly increase the risk of developing HFpEF. Mitochondria, often referred to as the powerhouses of the cell, are crucial in maintaining cellular functions, including ATP production, intracellular Ca regulation, reactive oxygen species generation and clearance, and the regulation of apoptosis.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Biomedical Engineering, University of Rochester, Rochester, NY, USA.
The aberrant vascular response associated with tendon injury results in circulating immune cell infiltration and a chronic inflammatory feedback loop leading to poor healing outcomes. Studying this dysregulated tendon repair response in human pathophysiology has been historically challenging due to the reliance on animal models. To address this, our group developed the human tendon-on-a-chip (hToC) to model cellular interactions in the injured tendon microenvironment; however, this model lacked the key element of physiological flow in the vascular compartment.
View Article and Find Full Text PDFHematol Transfus Cell Ther
November 2024
Hospital São Rafael, Salvador, Bahia, Brazil; Instituto D'Or de Pesquisa e Ensino (IDOR), Salvador, Bahia, Brazil; Instituto Gonçalo Moniz, FIOCRUZ, Salvador, Bahia, Brazil. Electronic address:
Mesenchymal stromal cells are multipotent cells present in various tissues that are widely studied for relevant therapeutic potential due to their paracrine immunomodulatory and tissue regenerating properties. Many mesenchymal stromal cell-based products are under investigation for the treatment of different clinical conditions. Recently, the therapeutic potential of the extracellular vesicles released by these cells has been under focus, with emphasis on clinical translation.
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