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Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems.
J Chem Theory Comput
January 2025
Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations.
View Article and Find Full Text PDF3D modelling and simulation of thermal effects and dispersion of particles carrying infectious respiratory agents in a railway transport coach.
Sci Rep
January 2025
FLUIDIAN, 95450, Commeny, France.
Even though the COVID-19 pandemic now belongs to the long history of infectious diseases that have struck humanity, pathogenic biological agents continue to pose a recurring threat in private places, but also and mainly in places where the public congregates. In our recent research published in this journal in 2022 and 2023, we considered the illustrative example of a commuter train coach in which a symptomatic or asymptomatic passenger, assumed to be infected with a respiratory disease, sits among other travellers. The passenger emits liquid particles containing, for example, COVID-19 virions or any other pathogen.
View Article and Find Full Text PDFSpatiotemporal Mapping of Ultrafine Particle Fluxes in an Office HVAC System with a Diffusion Charger Sensor Array.
ACS EST Air
January 2025
Lyles School of Civil & Construction Engineering, Purdue University, West Lafayette, Indiana 47907, United States.
Commercial HVAC systems intended to mitigate indoor air pollution are operated based on standards that exclude aerosols with smaller diameters, such as ultrafine particles (UFPs, D ≤ 100 nm), which dominate a large proportion of indoor and outdoor number-based particle size distributions. UFPs generated from occupant activities or infiltrating from the outdoors can be recirculated and accumulate indoors when they are not successfully filtered by an air handling unit. Monitoring UFPs in real occupied environments is vital to understanding these source and mitigation dynamics, but capturing their rapid transience across multiple locations can be challenging due to high-cost instrumentation.
View Article and Find Full Text PDFPenalized G-estimation for effect modifier selection in a structural nested mean model for repeated outcomes.
Biometrics
January 2025
Department of Epidemiology, Biostatistics and Occupational Health, McGill University, Montreal, QC H3A 1G1, Canada.
Effect modification occurs when the impact of the treatment on an outcome varies based on the levels of other covariates known as effect modifiers. Modeling these effect differences is important for etiological goals and for purposes of optimizing treatment. Structural nested mean models (SNMMs) are useful causal models for estimating the potentially heterogeneous effect of a time-varying exposure on the mean of an outcome in the presence of time-varying confounding.
View Article and Find Full Text PDFAnalysis of HFE impact of COVID-19 on OHS in construction enterprises.
Heliyon
January 2025
School of accounting, Wuhan Qingchuan University, Wuhan, 430204, Hubei, PR China.
Human factors are critical to Occupational Health and Safety (OHS) in construction enterprises. However, comprehensive industry-wide recognition remains challenging, underscoring the need for Human Factors Engineering (HFE) research. This study develops an optimized HFE evaluation model based on fundamental HFE principles.
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