Ab Initio Calculation of Energy Gap and Optical Gap of Organic Semiconductors PTCDA and PDI [PDF]
ChemPhysChem, Volume 27, Issue 3, February 2026.We benchmark electronic structure methods for predicting energy and optical gaps of three organic semiconductors from molecules to crystals. GW is most reliable for crystalline energy levels, while single‐molecule time‐dependent density functional theory with a polarizable continuum model delivers remarkable accuracy for some quantities at a much lower
Chieh‐Min Hsieh +4 more
wiley +2 more sources
Extensions to Extended Tight‐Binding Methods for Transition‐Metal Containing Systems [PDF]
Journal of Computational Chemistry, Volume 47, Issue 7, March 15, 2026.We present a new GFN2‐xTB implementation with a geometric direct minimization scheme and a Hubbard‐U correction. We demonstrate that the Hubbard correction improves linearity of the elctronic energy, stabilizes SCF convergence, and enables more accurate spin‐gap predictions in narrow application domains such as specific iron‐containing complexes ...
Siyavash Moradi +3 more
wiley +2 more sources
Semilocal Convergence Theorem for the Inverse-Free Jarratt Method under New Hölder Conditions [PDF]
The Scientific World Journal, 2015 Under the new Hölder conditions, we consider the convergence analysis of the inverse-free Jarratt method in Banach space which is used to solve the nonlinear operator equation. We establish a new semilocal convergence theorem for the inverse-free Jarratt
Yueqing Zhao +5 more
doaj +2 more sources
A highly accurate family of stable and convergent numerical solvers based on Daftardar–Gejji and Jafari decomposition technique for systems of nonlinear equations [PDF]
MethodsXThis study introduces a family of root-solvers for systems of nonlinear equations, leveraging the Daftardar–Gejji and Jafari Decomposition Technique coupled with the midpoint quadrature rule.
Sania Qureshi +4 more
doaj +2 more sources
Mathematics, 2022 To deal with the estimation of the locally unique solutions of nonlinear systems in Banach spaces, the local as well as semilocal convergence analysis is established for two higher order iterative methods. The given methods do not involve the computation
Janak Raj Sharma +2 more
doaj +1 more source
Improving Convergence Analysis of the Newton–Kurchatov Method under Weak Conditions
Computation, 2020 The technique of using the restricted convergence region is applied to study a semilocal convergence of the Newton−Kurchatov method. The analysis is provided under weak conditions for the derivatives and the first order divided differences ...
Ioannis K. Argyros +2 more
doaj +1 more source
Fractal and Fractional, 2023 Local convergence of order three has been established for the Newton–Simpson method (NS), provided that derivatives up to order four exist. However, these derivatives may not exist and the NS can converge.
Santhosh George +4 more
doaj +1 more source
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments [PDF]
, 2015 We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals built with the
Bottani, Carlo Enrico +5 more
core +2 more sources
Convergence of a Two-Step Iterative Method for Nondifferentiable Operators in Banach Spaces
Complexity, 2018 The semilocal and local convergence analyses of a two-step iterative method for nonlinear nondifferentiable operators are described in Banach spaces. The recurrence relations are derived under weaker conditions on the operator. For semilocal convergence,
Abhimanyu Kumar +3 more
doaj +1 more source
The Spectrum of Bogomol'nyi Solitons in Gauged Linear Sigma Models [PDF]
, 1996 Gauged linear sigma models with C^m-valued scalar fields and gauge group U(1)^d, d \leq m, have soliton solutions of Bogomol'nyi type if a suitably chosen potential for the scalar fields is also included in the Lagrangian. Here such models are studied on
Audin +37 more
core +2 more sources