The review describes recent method developments toward application of the trajectory surface hopping approach for nonadiabatic dynamics simulations of extended systems. Due to the ease of implementation and good balance between efficiency and reliability, surface hopping has become one of the most widely used mixed quantum‐classical methods for studying general charge and exciton dynamics. In extended systems (e.g., aggregates, polymers, surfaces, interfaces, and solids), however, surface hopping suffers from the difficulty to treat complex surface crossings in the adiabatic representation, and thus the relevant applications have been limited in the past years. The latest studies have allowed us to make a systematic classification of the surface crossings and identify their different influence mechanisms on the traditional surface hopping machinery, including problems related to the phase uncertainty correction of adiabatic states, the wave function propagation, the calculation of hopping probabilities, the velocity adjustment after surface hops, and the artificial long‐range population transfer amplified by decoherence corrections. Elegant solutions to each of these problems have enabled us to get fast time step convergence and size independence even for very large systems with different strengths of electron–phonon couplings. Thereby, the recent theoretical progresses have opened the door to simulate the real‐time and real‐space dynamics (e.g., charge separation, recombination, relaxation, and diffusion) in realistic extended systems, and will generate comprehensive understanding to promote the development of many research fields in chemistry, physics, biology, and material sciences in the near future. This article is categorized under: Structure and Mechanism > Computational Materials Science Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Theoretical and Physical Chemistry > Statistical Mechanics Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

We present a new interpretation of the decoherence correction in surface hopping by examining the inconsistency of the traditional time-dependent Schrödinger equation and propose an elegant decoherence correction algorithm to deal with wave packet branching. In contrast to the widely used approaches based on decoherence rates, our branching corrected surface hopping (BCSH) resets the wavefunction directly after wave packet branching is identified through prediction of trajectory reflection. The appealing simplicity and reliability of BCSH are demonstrated in a series of widely studied one-dimensional and two-dimensional scattering models using exact quantum solutions and existing surface hopping approaches as references. The BCSH approach exhibits a high performance in all investigated systems, showing good potential for applications in general nonadiabatic dynamics simulations.

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Brucellosis is one of the severe public health problems; the cumulative number of new human brucellosis cases reached 211515 from 2010 to 2014 in China. Bayingolin Mongol Autonomous Prefecture is situated in the southeast of Xinjiang, where brucellosis infection occurs every year. Based on the reported data of newly acute human brucellosis cases for each season in Bayingolin Mongol Autonomous Prefecture, we proposed a susceptible, exposed, infected, and vaccinated (SEIV) model with periodic transmission rates to investigate the seasonal brucellosis transmission dynamics among sheep/cattle and from sheep/cattle to humans. Compared with the criteria of MAPE and RMSPE, the model simulations agree to the data on newly acute human brucellosis. We predict that the number of newly acute human brucellosis is increasing and will peak 15325 [95% CI: 11920–18242] around the summer of 2023. We also estimate the basic reproduction number R 0 = 2.5524 [95% CI: 2.5129–2.6225] and perform some sensitivity analysis of the newly acute human brucellosis cases and the basic reproduction number R 0 in terms of model parameters. Our study demonstrates that reducing the birth number of sheep/cattle, raising the slaughter rate of infected sheep/cattle, increasing the vaccination rate of susceptible sheep/cattle, and decreasing the loss rate of vaccination are effective strategies to control brucellosis epidemic.

Coronavirus disease 2019 (COVID-19) broke out in December 2019. Due its high morbility and mortality, it is necessary to summarize the clinical characteristics of COVID-19 patients to provide more theoretical basis for future treatment. In the current study, we conducted a retrospective analysis of the clinical characteristics of COVID-19 patients and explored the risk factors for the severity of illness. A total of 101 COVID-19 patients hospitalized in Leishenshan Hospital (Wuhan, China) was classified into three sub-types: moderate ( n = 47), severe ( n = 36), and critical ( n = 18); their clinical data were collected from the Electronic Medical Record. We showed that among the 101 COVID-19 patients, the median age was 62 years (IQR 51–74); 50 (49.5%) patients were accompanied by hypertension, while 25 (24.8%) and 22 (21.8%) patients suffered from diabetes and heart diseases, respectively, with complications. All patients were from Wuhan who had a definite history of exposure to the epidemic area. Multivariate logistic regression analysis revealed that older age, diabetes, chronic liver disease, percentage of neutrophils (N%) > 75%, CRP > 4 mg/L, D-dimer > 0.55 mg/L, IL-2R > 710 U/mL, IL-8 > 62 pg/mL, and IL-10 > 9.1 pg/mL were independent variables associated with severe COVID-19. In conclusion, we have identified the independent risk factors for the severity of COVID-19 pneumonia, including older age, diabetes, chronic liver disease, higher levels of N%, CRP, D-dimer, IL-2R, IL-8, and IL-10, providing evidence for more accurate risk prediction.

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In patients with biliary atresia (BA), the extent of intrahepatic biliary fibrosis negatively correlates with successful surgical bypass of the congenital cholangiopathy as well as subsequent transplant‐free survival. We recently linked the expansion of a population of prominin‐1 (Prom1)‐expressing hepatic progenitor cells to biliary fibrogenesis. Herein, we hypothesized that Prom1‐expressing progenitor cells play a role in BA‐associated fibrosis. Rhesus rotavirus (RRV)‐mediated experimental BA was induced in newborn mice homozygous for the transgene Prom1cre‐ert2‐nlacz, which was knocked in to the Prom1 gene locus, thus creating functional Prom1 knockout (KO) mice, and their wildtype (WT) littermates. Clinical data and tissue samples from BA infants from the Childhood Liver Disease Research Consortium were analyzed. Extrahepatic biliary obliteration was present in both WT and KO mice; there was no difference in serum total bilirubin (TBili) levels. The intrahepatic periportal expansion of the PROM1pos cell population, typically observed in RRV‐induced BA, was absent in KO mice. RRV‐treated KO mice demonstrated significantly fewer cytokeratin‐19 (CK19)‐positive ductular reactions (P = 0.0004) and significantly less periportal collagen deposition (P = 0.0001) compared with WT. RRV‐treated KO mice expressed significantly less integrin‐β6, which encodes a key biliary‐specific subunit of a transforming growth factor (TGF) β activator (P = 0.0004). Infants with successful biliary drainage (Tbili ≤1.5 mg/dL within 3 months postoperatively), which is highly predictive of increased transplant‐free survival, expressed significantly less hepatic PROM1, CK19, and COLLAGEN‐1α compared with those with TBili >1.5 (P < 0.05). Conclusion: Prom1 plays an important role in biliary fibrogenesis, in part through integrin‐mediated TGF pathway activation.