Results 51 to 60 of about 3,400 (193)

CO Cryo‐Sorption as a Surface‐Sensitive Spectroscopic Probe of the Active Site Density of Single‐Atom Catalysts

Angewandte Chemie, Volume 137, Issue 10, March 3, 2025.
The first identification of the spectroscopic fingerprint and quantification for CO probe molecules adsorbed to Fe‐N4 sites by a corroborated investigation of in situ surface X‐ray spectroscopic techniques (NAP‐XPS and ‐NEXAFS) and ab initio DFT calculations. The DFT calculations suggest explanations for the low‐temperature CO adsorption.
Beomgyun Jeong, Hafiz Ghulam Abbas, Benedikt P. Klein, Geunsu Bae, Adith Ramakrishnan Velmurugan, Chang Hyuck Choi, Geonhwa Kim, Dongwoo Kim, Ki‐jeong Kim, Byeong Jun Cha, Young Dok Kim, Frédéric Jaouen, Reinhard J. Maurer, Stefan Ringe   +13 more
wiley   +2 more sources

Extended Efficient Multistep Solvers for Solving Equations in Banach Spaces

Mathematics
In this paper, we investigate the local and semilocal convergence of an iterative method for solving nonlinear systems of equations. We first establish the conditions under which these methods converge locally to the solution.
Ramandeep Behl, Ioannis K. Argyros, Sattam Alharbi   +2 more
doaj   +1 more source

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

, 2011
The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman ...
A. Savin, C. Froese Fischer, C. Pisani, D. J. Singh, F. Corà, Fabien Tran, G. B. Arfken, H. Yukawa, J. D. Jackson, P. Blaha, Peter Blaha   +10 more
core   +2 more sources

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

Expanding the Applicability of Some High Order Househölder-Like Methods

Algorithms, 2017
This paper is devoted to the semilocal convergence of a Househölder-like method for nonlinear equations. The method includes many of the studied third order iterative methods.
Sergio Amat, Ioannis K. Argyros, Miguel A. Hernández-Verón, Natalia Romero   +3 more
doaj   +1 more source

Kantorovich-type semilocal convergence analysis for inexact Newton methods

Journal of Computational and Applied Mathematics, 2011
The article deals with the iteration \[ x_{n+1} = x_n - F'(x_n)^{-1}(F(x_n) + r_n), \quad n = 0,1,2,\dots \] for approximately solving a nonlinear operator equation \(F(x) = 0\) with an operator \(F\) acting between two Banach spaces \(X\) and \(Y\). The authors formulate some natural conditions under that the iteration under consideration converges to
Argyros, Ioannis K., Ren, Hongmin
openaire   +2 more sources

Simple way to apply nonlocal van der Waals functionals within all-electron methods

, 2017
The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly ...
Blaha, Peter, Koller, David, Ruh, Thomas, Stelzl, Julia, Tran, Fabien   +4 more
core   +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, Paige E. Bowling, Chance Brandt, Sigrún Childress, Joshua Shockey, Jonah Higley, Haden Dickerson, Syed Sharique Ahmed, John M. Herbert   +8 more
wiley   +1 more source

Convergence analysis of a power series based iterative method having seventh order of convergence

Математичні Студії
In 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, I. K. Argyros, K. C. Gopika Dinesh, N. Shrestha, M. Argyros   +4 more
doaj   +1 more source

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., Magreñán, Á. Alberto, Orcos, Lara, Sarría, Íñigo, 0000-0002-2584-9671   +4 more
openaire   +4 more sources