The behavior of an initial value representation surface hopping wave function is examined. Since this method is an initial value representation for the semiclassical solution of the time independent Schrodinger equation for nonadiabatic problems, it has computational advantages over the primitive surface hopping wave function. The primitive wave function has been shown to provide transition probabilities that accurately compare with quantum results for model problems. The analysis presented in this work shows that the multistate initial value representation surface hopping wave function should approach the primitive result in asymptotic regions and provide transition probabilities with the same level of accuracy for scattering problems as the primitive method.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.2218332 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A physical optics formulation of Bloch waves and its application to 4D STEM, 3D ED and inelastic scattering simulations.
Acta Crystallogr A Found Adv
March 2025
Department of Physics, Durham University, South Road, Durham, DH1 3LE, United Kingdom.
Bloch waves are often used in dynamical diffraction calculations, such as simulating electron diffraction intensities for crystal structure refinement. However, this approach relies on matrix diagonalization and is therefore computationally expensive for large unit cell crystals. Here Bloch wave theory is re-formulated using the physical optics concepts underpinning the multislice method.
View Article and Find Full Text PDFEvaluating plasma biomarkers NfL, GFAP, GDF15, and FGF21 as indicators of disease severity in Charcot-Marie Tooth patients.
Front Neurol
January 2025
14th European Reference Network in Neuromuscular Disorders (EURO-NMD), Scientific Laboratory of Molecular Genetics, Riga Stradins University, Riga, Latvia.
Background: Charcot-Marie-Tooth disease (CMT), a slowly advancing hereditary nerve disorder, presents a significant challenge in the medical field. Effective drugs for treatment are lacking, and we struggle to find sensitive markers to track the disease's severity and progression. In this study, our objective was to investigate the levels of neurofilament light chain (NfL), glial fibrillary acid protein (GFAP), fibroblast growth factor 21 (FGF-21) and growth differentiation factor 15 (GDF-15) in individuals with CMT and to compare them to a control group.
View Article and Find Full Text PDFEnhancing transcranial ultrasound stimulation planning with MRI-derived skull masks: a comparative analysis with CT-based processing.
J Neural Eng
January 2025
Department of Clinical Neurosciences, Cumming School of Medicine, University of Calgary, Calgary, AB, Canada.
Transcranial ultrasound stimulation (TUS) presents challenges in ultrasound wave transmission through the skull, affecting study outcomes due to aberration and attenuation. While planning strategies incorporating 3D computed tomography (CT) scans help mitigate these issues, they expose participants to radiation, which can raise ethical concerns. A solution involves generating skull masks from participants' anatomical magnetic resonance imaging (MRI).
View Article and Find Full Text PDFMaintaining operability at a high personal cost - a mixed method study on maternal healthcare workers' experiences during the COVID-19 pandemic.
BMC Health Serv Res
January 2025
Institute of Health and Care Sciences, Sahlgrenska Academy, University of Gothenburg, Gothenburg, Sweden.
Introduction: The COVID-19 pandemic forced leaders and employees in health care services to take difficult decisions to manage risks associated with employee health and the organizations' functioning. This study aims to identify the changes in employee working routines, job demands, and job resources within Swedish maternal healthcare during the COVID-19 pandemic, and how these changes affected workload and health.
Methods: Data were derived from the longitudinal COPE Staff study involving midwives and physicians within maternal healthcare.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!