Results 41 to 50 of about 3,400 (193)

Optical excitations of Si by time-dependent density-functional theory based on the exact-exchange Kohn-Sham band structure

, 2002
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic local-density ...
Al-Sharif, Albrecht, Benedict, Benedict, Bylander, Bylander, Bylander, Bylander, de Boeij, Della Salla, Grabo, Gritsenko, Görling, Görling, Görling, Görling, Hanke, Hanke, Herzinger, Hybertsen, Hybertsen, Hybertsen, Ivanov, Jones, Kim, Kim, Kleinman, Koch, Kohn, Pick, Rohlfing, Rohlfing, Städele, Städele, Veseth   +34 more
core   +1 more source

On a new semilocal convergence analysis for the Jarratt method [PDF]

Journal of Inequalities and Applications, 2013
AbstractWe develop a new semilocal convergence analysis for the Jarratt method. Through our new idea of recurrent functions, we develop new sufficient convergence conditions and tighter error bounds. Numerical examples are also provided in this study.MSC:65H10, 65G99, 65J15, 47H17, 49M15.
Argyros, Ioannis K, Cho, Yeol, Khattri, Sanjay   +2 more
openaire   +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

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

Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0 [PDF]

, 2010
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a ...
Christoph Friedrich, Markus Betzinger, S. Adachi, Stefan Blügel, T. C. Chiang, V. R. Saunders   +5 more
core   +2 more sources

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

, 1998
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements.
Arfken, Bachelet, Barth, Becke, Blöchl, Bockstedte, Bockstedte, Boisvert, Boisvert, Ceperley, Cho, Cohen, Dreizler, Dreizler, Engberg, Engel, Engel, Filippetti, Fiorentini, Fuchs, Gonze, Greenside, Gross, Hamann, Hamann, Hebenstreit, Hedin, Hemstreet, Hohenberg, Janak, Jones, Khein, Kleinman, Kleinman, Kley, Kley, Koelling, Kohn, Kohn, Kotochigova, Kotochigova, Kresse, Kresse, Laasonen, Lee, Lin, Lottermoser, Louie, MacDonald, Martin Fuchs, Matthias Scheffler, Moll, Moll, Neugebauer, Payne, Pehlke, Perdew, Perdew, Perdew, Perdew, Perdew, Perdew, Perdew, Perdew, Pickett, Rappe, Ratsch, Schwarz, Schwegmann, Stampfl, Stampfl, Stampfl, Stumpf, Teter, Topp, Troullier, Turner, Vanderbilt, Wigner, Yu   +79 more
core   +1 more source

Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional [PDF]

, 2012
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06).
Brothers, Edward N., Bulik, Ireneusz W., El-Mellouhi, Fedwa, Lucero, Melissa J., Scuseria, Gustavo E.   +4 more
core   +2 more sources

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

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

Exploring Aromaticity in Expanded Porphyrins: A Multidimensional Approach to Structure–Property Relationships

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, Eline Desmedt, Mercedes Alonso   +2 more
wiley   +1 more source