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Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. The objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 109 to 1012. Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance. 

ABSTRACT Cyanobacterial blooms pose environmental and health risks due to their production of toxic secondary metabolites. While current methods for assessing these risks have focused primarily on bloom frequency and intensity, the lack of comprehensive and comparable data on cyanotoxins makes it challenging to rigorously evaluate these health risks. In this study, we examined 750 metagenomic data sets collected from 103 lakes worldwide. Our analysis unveiled the diverse distributions of cyanobacterial communities and the genes responsible for cyanotoxin production across the globe. Our approach involved the integration of cyanobacterial biomass, the biosynthetic potential of cyanotoxin, and the potential effects of these toxins to establish potential cyanobacterial health risks. Our findings revealed that nearly half of the lakes assessed posed medium to high health risks associated with cyanobacteria. The regions of greatest concern were East Asia and South Asia, particularly in developing countries experiencing rapid industrialization and urbanization. Using machine learning techniques, we mapped potential cyanobacterial health risks in lakes worldwide. The model results revealed a positive correlation between potential cyanobacterial health risks and factors such as temperature, N₂O emissions, and the human influence index. These findings underscore the influence of these variables on the proliferation of cyanobacterial blooms and associated risks. By introducing a novel quantitative method for monitoring potential cyanobacterial health risks on a global scale, our study contributes to the assessment and management of one of the most pressing threats to both aquatic ecosystems and human health. IMPORTANCEOur research introduces a novel and comprehensive approach to potential cyanobacterial health risk assessment, offering insights into risk from a toxicity perspective. The distinct geographical variations in cyanobacterial communities coupled with the intricate interplay of environmental factors underscore the complexity of managing cyanobacterial blooms at a global scale. Our systematic and targeted cyanobacterial surveillance enables a worldwide assessment of cyanobacteria-based potential health risks, providing an early warning system.