Perturbation theory is a crucial tool for many physical systems, when exact solutions are not available, or nonperturbative numerical solutions are intractable. Naive perturbation theory often fails on long timescales, leading to secularly growing solutions. These divergences have been treated with a variety of techniques, including the powerful dynamical renormalization group (DRG). Most of the existing DRG approaches rely on having analytic solutions up to some order in perturbation theory. However, sometimes the equations can only be solved numerically. We reformulate the DRG in the language of differential geometry, which allows us to apply it to numerical solutions of the background and perturbation equations. This formulation also enables us to use the DRG in systems with background parameter flows and, therefore, extend our results to any order in perturbation theory. As an example, we apply this method to calculate the soliton-like solutions of the Korteweg-de Vries equation deformed by adding a small damping term. We numerically construct DRG solutions which are valid on secular timescales, long after naive perturbation theory has broken down.
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http://dx.doi.org/10.1103/PhysRevE.104.034219 | DOI Listing |
Nanomaterials (Basel)
December 2024
Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.
A Scanning Photoelectron Microscopy (SPEM) experiment has been applied to ZnO:N films deposited by Atomic Layer Deposition (ALD) under O-rich conditions and post-growth annealed in oxygen at 800 °C. spatial resolution (130 nm) allows for probing the electronic structure of single column of growth. The samples were cleaved under ultra-high vacuum (UHV) conditions to open atomically clean cross-sectional areas for SPEM experiment.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, United States.
Our recently developed approach based on the local coupled-cluster with single, double, and perturbative triple excitation [LCCSD(T)] model gives very efficient means to compute the ideal-gas enthalpies of formation. The expanded uncertainty (95% confidence) of the method is about 3 kJ·mol for medium-sized compounds, comparable to typical experimental measurements. Larger compounds of interest often exhibit many conformations that can significantly differ in intramolecular interactions.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci.
View Article and Find Full Text PDFChem Sci
December 2024
VASP Software GmbH Berggasse 21 A-1090 Vienna Austria.
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and physical chemists. Yet, predicting even the absolute standard hydrogen electrode potential, the most fundamental reference for electrode potentials, proves to be extremely challenging. Here, we show that a hybrid functional incorporating 25% exact exchange enables quantitative predictions when statistically accurate phase-space sampling is achieved thermodynamic integrations and thermodynamic perturbation theory calculations, utilizing machine-learned force fields and Δ-machine learning models.
View Article and Find Full Text PDFJ Leukoc Biol
January 2025
Department of Biochemistry and Microbiology, Faculty of Science, University of Victoria, Victoria BC, Canada.
The thymus is a primary lymphoid organ where major types of T lymphocytes undergo essential developmental processes. Eosinophils are among the cell types present in microenvironments within the thymus, and perhaps surprisingly, the role of thymic eosinophils, especially during homeostatic conditions, remains unclear. Major physiological events impact thymic organization and function throughout life: including age-related involution, pregnancy, and exposure to chemotherapy or radiation.
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