نتایج جستجو برای: functionals
تعداد نتایج: 10790 فیلتر نتایج به سال:
in this paper, an adaptive fuzzy control scheme is proposed for a class of perturbed strict-feedback nonlinear systems with unknown discrete and distributed time-varying delays, and the proposed design method does not require a priori knowledge of the signs of the control gains.based on the backstepping technique, the adaptive fuzzy controller is constructed. the main contributions of the paper...
Different basis sets and functionals in the framework of Density Functional Theory (DFT) were assessed for an accurate prediction of structural parameters and vibrationalmodes of the cluster Zr4O2(methacrylate)12. A basis set of at least triple-n quality is necessary to accuratelymodel the geometry and the IR spectra. Bond distances are best reproduced with hybrid functionals, while IR frequenc...
We perform a systematic comparison of the finite-temperature structure and properties of four bulk semiconductors (PbS, PbTe, ZnS, and ZnTe) predicted by eight popular exchange-correlation functionals from quasi-harmonic lattice-dynamics calculations. The performance of the functionals in reproducing the temperature dependence of a number of material properties, including lattice parameters, th...
The accurate description of the thermodynamic and dynamical properties of liquid water from first-principles is a very important challenge to the theoretical community. This represents not only a critical test of the predictive capabilities of first-principles methods, but it will also shed light into the microscopic properties of such an important substance. Density Functional Theory, the main...
Adiabatic time-dependent density functional theory is a powerful method for calculating electronic excitation energies of complex systems, but the quality of the results depends on the choice of approximate density functional. In this article we test two promising new density functionals, M11 and M11-L, against databases of 214 diverse electronic excitation energies, and we compare the results ...
Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method provides a good estimate of the field-free excited states but is rather expensive. Linear-response time-dependent density functional theory (TD-DFT) ...
This work assesses the Heyd-Scuseria-Ernzerhof HSE screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple and binary semiconductors. An extensive analysis of both basis set and relativistic effects is given. Results are compared with established pure density functionals. For lattice constants, HSE outperforms local spin-density ...
The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B9...
The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding energies and excitation energies of titanium dioxide and water clusters, as well as reaction barrier heights. To make a comparison, a combinatio...
Multi-period risk functionals assign a risk value to a discrete-time stochastic process Y = (Y1, . . . , YT ). While convexity and monotonicity properties extend in a natural way from the single-period case and several types of translation properties may be defined, the role of information becomes crucial in the multi-period situation. In this paper, we define multi-period functionals in a gene...
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