Results 51 to 60 of about 3,416 (193)

Order of Convergence and Dynamics of Newton–Gauss-Type Methods

Fractal and Fractional, 2023
On the basis of the new iterative technique designed by Zhongli Liu in 2016 with convergence orders of three and five, an extension to order six can be found in this paper. The study of high-convergence-order iterative methods under weak conditions is of
Ramya Sadananda, Santhosh George, Ioannis K. Argyros, Jidesh Padikkal   +3 more
doaj   +1 more source

Local‐Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong‐Correlation Model

Journal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
A new local hybrid functional, LH25nP, is reported, that uses a neural‐network local mixing function for the position‐dependence of exact‐exchange admixture trained with a human‐designed strong‐correlation factor. It thereby escapes the usual zero‐sum game between delocalization and static‐correlation errors.
Artur Wodyński, Martin Kaupp
wiley   +1 more source

Correlated Electron Pseudopotentials for 3d-Transition Metals

, 2015
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects.
Needs, Richard, Trail, John
core   +1 more source

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

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

ChemPhysChem, Volume 26, Issue 24, December 16, 2025.
Octahedral distortion parameters in two‐dimensional hybrid organic‐inorganic perovskites, as calculated by Python code, are correlated with electronic and optical properties. Structure, Dresselhaus spin splitting, and anisotropic optical transitions of synthesized chiral and achiral lead bromide perovskites are computationally analyzed. A computational
Md Mehdi Masud, Jarek Viera, Azza Ben‐Akacha, Biwu Ma, David A. Strubbe   +4 more
wiley   +1 more source

Analytic Models for the Evolution of Semilocal String Networks

, 2011
We revisit previously developed analytic models for defect evolution and adapt them appropriately for the study of semilocal string networks. We thus confirm the expectation (based on numerical simulations) that linear scaling evolution is the attractor ...
Avgoustidis, A., Martins, C. J. A. P., Nunes, A. S., Urrestilla, J.   +3 more
core   +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

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

Unique Mixed Valence Behavior of Tantalum and Electronic Structure of the Novel P1−xTa8+xN13(X = 0.1–0.15) Using Density Functional Theory and Soft X‐Ray Spectroscopy

Chemistry–Methods, Volume 5, Issue 12, November 2025.
An uncommon nitride featuring phosphorus surrounded by six nitrogen atoms reveals unexpected metallic behavior. Soft X‐ray spectroscopy and density functional theory uncover mixed‐valence tantalum and complex TaN bonding, unlocking new insights for future electronic and catalytic technologies.
Claude Ceniza, Monika M. Pointner, Teak D. Boyko, Wolfgang Schnick, Alexander Moewes   +4 more
wiley   +1 more source

Global hybrids from the semiclassical atom theory satisfying the local density linear response

, 2014
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the ...
Adamo C., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Armiento R., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Biczysko M., Bremond E., Bühl M., Cancio A. C., Chiodo L., Cohen A. J., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Cortona P., Curtiss L. A., del Campo J. M., del Campo J. M., del Campo J. M., Dickson R. M., Eduardo Fabiano, Elliott P., Ernzerhof M., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabio Della Sala, Furche F., Goerigk L., Goerigk L., Grabowski I., Grabowski I., Grimme S., Grimme S., Guido C. A., Guido C. A., Guido C. A., Görling A., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Hermet J., Hohenberg P., Horowitz C. M., Huang Y.-W., Iikura H., Janesko B. G., Johnson E. R., Johnson E. R., Jurečka P., Karton A., Kohn W., Krieger J. B., Lee C., Lee D., Lucian A. Constantin, Luo S., Lynch B. J., Lynch B. J., Marshall M. S., Martin J. M. L., Mattsson A. E., Mori-Sánchez P., Moroni S., Odashima M. M., Ortiz G., Paier J., Parthiban S., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Peverati R., Pietro Cortona, Pittalis S., Ruzsinszky A., Schwabe T., Seidl M., Seidl M., Sharkas K., Staroverov V. E., Stephens P. J., Sun J., Tao J., Tognetti V., Tognetti V., Tognetti V., Tognetti V., Vydrov O. A., Weigend F., Weigend F., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y.   +117 more
core   +5 more sources