We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focusing in particular on the parallel scaling, and provide examples of recent developments and applications.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/5.0005074 | DOI Listing |
Environ Monit Assess
January 2025
School of Earth Sciences, East China University of Technology, Nanchang, 330013, China.
Investigating the effects of urbanization at the county level on the balance of the carbon budget is essential for progress toward achieving "dual carbon" objectives at the county scale. Based on land use and economic data, this study elucidates the spatiotemporal evolution of urbanization and carbon budget balance ratio in 84 counties in Jiangxi Province from 1980 to 2020. Optimal geographic detectors and geographically weighted random forests were used to explore the impact of urbanization on the carbon budget balance ratio.
View Article and Find Full Text PDFJ Neurooncol
January 2025
Department of Neurosurgery, School of Medicine, Technical University of Munich, Klinikum rechts der Isar, Munich, Germany.
Background And Objectives: Recently, reduction of transcallosal inhibition by contralateral navigated repetitive transcranial magnetic stimulation (nrTMS) improved neurorehabilitation of glioma patients with new postoperative paresis. This multicentric study examines the effect of postoperative nrTMS in brain tumor patients to treat surgery-related upper extremity paresis.
Methods: This is a secondary analysis of two randomized and three one-arm studies in brain tumor patients with new/progressive postoperative paresis.
J Exp Psychol Gen
January 2025
Centre de Recherche en Psychologie et Neurosciences, Centre National de la Recherche Scientifique, Aix-Marseille Universite.
Deciphering whether and which mental processes are accessible for metacognitive judgments is a key question to understand higher cognitive functions. Paralleling the crucial role of reaction times (RT) for unraveling the temporal sequence of mental processes, a comparable chronometric approach can be employed at the second-order level through introspective reaction times (iRT) measures. Although mean iRT correlate with mean RT, suggesting good metacognitive abilities, this would not necessarily imply a direct readout of the duration of the underlying processes as participants may instead rely on inferences based on other salient, nontemporal, cues.
View Article and Find Full Text PDFJ Funct Morphol Kinesiol
January 2025
Faculty of Sport and Physical Education, University of Niš, 18000 Niš, Serbia.
: The aim of this study was to examine the acute effects of foam rolling and traditional stretch treatments on physical performance and self-perceived fatigue in youth football players. : The sample of participants consisted of 20 youth football players from the Serbia Under-17 league. Participants were randomly assigned to one of two groups, the Foam group (age: 16.
View Article and Find Full Text PDFNurs Open
January 2025
Department of Nursing, the First Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou, Zhejiang, P.R. China.
Aim: To investigate the sleep quality and its influencing factors among nurses in hospitals in Zhejiang, China, during the first explosive COVID-19 outbreak following the relaxation of prevention and control measures.
Design: A multicentre cross-sectional study.
Methods: Between 10 January and 20 January 2023-approximately 1 month after the policy was loosened-a total of 573 nurses from tertiary and community hospitals in Zhejiang participated in an online, self-administered survey.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!