Results 61 to 70 of about 3,416 (193)
Advances in the Semilocal Convergence of Newton’s Method with Real-World Applications [PDF]
Mathematics, 2019 The aim of this paper is to present a new semi-local convergence analysis for Newton’s method in a Banach space setting. The novelty of this paper is that by using more precise Lipschitz constants than in earlier studies and our new idea of restricted convergence domains, we extend the applicability of Newton’s method as follows: The convergence domain
Argyros, Ioannis K. +4 more
openaire +4 more sources
Convergence analysis of a power series based iterative method having seventh order of convergence
Математичні СтудіїIn this paper, we propose a new three-point iterative scheme for solving nonlinear equations, which achieves seventh-order convergence. The method begins with a standard Newton iteration, followed by two weighted-Newton steps constructed using power ...
C. D. Sreedeep +4 more
doaj +1 more source
Chemistry–Methods, Volume 5, Issue 12, November 2025.Expanded porphyrins, with their flexible structures and rich redox chemistry, offer a powerful platform to explore how aromaticity shapes molecular properties. This review introduces a multidimensional framework to quantify Hückel and Möbius aromaticity and examines its impact on the spectroscopic behavior across redox‐ and topology‐controlled expanded
Freija De Vleeschouwer +2 more
wiley +1 more source
Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
, 2015 We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators.
Kürti, J., Zólyomi, V.
core +1 more source
New Insights into the Intrinsic Transport Properties of Sb2O5 and ZnSb2O6
physica status solidi (RRL) – Rapid Research Letters, Volume 19, Issue 11, November 2025.Herein, Sb2O5 and ZnSb2O6 are revisited using an advanced carrier transport approach based on the exact solution of the Boltzmann transport equation for electron–phonon scattering. This method not only highlights the high mobility potential of these Sb(V) oxides but also offers deeper insights into the underlying electron–phonon scattering mechanisms ...
Romain Claes, David O. Scanlon
wiley +1 more source
A Unified Convergence Analysis for Some Two-Point Type Methods for Nonsmooth Operators
Mathematics, 2019 The aim of this paper is the approximation of nonlinear equations using iterative methods. We present a unified convergence analysis for some two-point type methods.
Sergio Amat +4 more
doaj +1 more source
Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation
WIREs Computational Molecular Science, Volume 15, Issue 6, November/December 2025.This review introduces a new open‐source Python framework for rapid validation and prototyping of fragment‐based quantum chemistry methods, designed to be easy to deploy and modify by non‐experts. It is based on a foundation of the generalized many‐body expansion, which can encompass numerous fragmentation methods, combined with energy screening that ...
Dustin R. Broderick +8 more
wiley +1 more source
, 2016 We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well
Della Sala, F. +3 more
core +1 more source
Rationalising Exciton Interactions in Aggregates Based on the Transition Density
Chemistry – A European Journal, Volume 31, Issue 52, September 16, 2025.Exciton coupling in organic chromophores is revisited through the lens of the transition density. The presented formalism gives insight into the strength and sign of the coupling based on the relative arrangement of the lobes of the transition density explaining oscillations between H‐ and J‐aggregate behavior observed when two molecules are displaced ...
Joshua Krieger, Felix Plasser
wiley +1 more source
High Thermoelectric Performance in Low‐Cost Cu8SiSxSe6‐x Argyrodite
Advanced Functional Materials, Volume 35, Issue 34, August 22, 2025.This study discovers the great potential of Cu8SiSxSe6‐x argyrodites as new, low‐cost, Te‐free thermoelectric materials. The proposed defect scheme suppresses the phase transition, enhances the weighted mobility and optimizes the grain boundary contacts.
Taras Parashchuk +7 more
wiley +1 more source