Results 61 to 70 of about 3,400 (193)

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

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

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, Oleksandr Cherniushok, Bartlomiej Wiendlocha, Janusz Tobola, Raúl Cardoso‐Gil, G. Jeffrey Snyder, Yuri Grin, Krzysztof T. Wojciechowski   +7 more
wiley   +1 more source

Semilocal momentum-space regularized chiral two-nucleon potentials up to fifth order

, 2017
We introduce new semilocal two-nucleon potentials up to fifth order in the chiral expansion. We employ a simple regularization approach for the pion-exchange contributions which (i) maintains the long-range part of the interaction, (ii) is implemented in
Epelbaum, E., Krebs, H., Reinert, P.
core   +1 more source

Diffusion of Ge Donors in β‐Ga2O3

physica status solidi (b), Volume 262, Issue 8, August 2025.
Ge behaves as a shallow donor and is a commonly used n‐type dopant in β‐Ga2O3. To achieve precise control over dopant distributions, understanding the Ge diffusion process in β‐Ga2O3 is essential. This study combines experimental diffusion profiles with hybrid functional calculations and diffusion simulations to both predict the diffusion of Ge and ...
Ylva K. Hommedal, Ymir Kalmann Frodason, Lasse Vines, Klaus Magnus H. Johansen   +3 more
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, Ioannis Argyros, Sonia Busquier, Miguel Ángel Hernández-Verón, María Jesús Rubio   +4 more
doaj   +1 more source

A new semilocal convergence theorem for Newton's method

Journal of Computational and Applied Mathematics, 1997
A new semilocal convergence theorem for Newton's method is established for solving a nonlinear equation F(x)=0, defined in Banach spaces. It is assumed that the operator F is twice Fréchet differentiable, and F″ satisfies a Lipschitz type condition. Results on uniqueness of solution and error estimates are also given.
openaire   +4 more sources

Self-consistent hybrid functional for condensed systems

, 2014
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids.
Galli, Giulia, Govoni, Marco, Skone, Jonathan H   +2 more
core   +1 more source

Structure of hyperbolic polynomial automorphisms of C2${\mathbb {C}^2}$ with disconnected Julia sets

Proceedings of the London Mathematical Society, Volume 130, Issue 6, June 2025.
Abstract For a hyperbolic polynomial automorphism of C2$\mathbb {C}^2$ with a disconnected Julia set, and under a mild dissipativity condition, we give a topological description of the components of the Julia set. Namely, there are finitely many “quasi‐solenoids” that govern the asymptotic behavior of the orbits of all nontrivial components.
Romain Dujardin, Mikhail Lyubich
wiley   +1 more source

The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives

, 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., Fabiano, E., Gori-Giorgi, P., Seidl, M.   +3 more
core   +1 more source