An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee–Yang–Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with Re and De within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand–protein and ligand–DNA interactions

A C0C^0 Linear Finite Element Method for a Second Order Elliptic Equation in Non-Divergence Form with Cordes Coefficients

In this paper, we develop a gradient recovery based linear (GRBL) finite element method (FEM) and a Hessian recovery based linear (HRBL) FEM for second order elliptic equations in non-divergence form. The elliptic equation is casted into a symmetric non-divergence weak formulation, in which second order derivatives of the unknown function are involved. We use gradient and Hessian recovery operators to calculate the second order derivatives of linear finite element approximations. Although, thanks to low degrees of freedom (DOF) of linear elements, the implementation of the proposed schemes is easy and straightforward, the performances of the methods are competitive. The unique solvability and the $H^2$ seminorm error estimate of the GRBL scheme are rigorously proved. Optimal error estimates in both the $L^2$ norm and the $H^1$ seminorm have been proved when the coefficient is diagonal, which have been confirmed by numerical experiments. Superconvergence in errors has also been observed. Moreover, our methods can handle computational domains with curved boundaries without loss of accuracy from approximation of boundaries. Finally, the proposed numerical methods have been successfully applied to solve fully nonlinear Monge-Amp\`{e}re equations

Fuzzy PID Feedback Control of Piezoelectric Actuator with Feedforward Compensation

Piezoelectric actuator is widely used in the field of micro/nanopositioning. However, piezoelectric hysteresis introduces nonlinearity to the system, which is the major obstacle to achieve a precise positioning. In this paper, the Preisach model is employed to describe the hysteresis characteristic of piezoelectric actuator and an inverse Preisach model is developed to construct a feedforward controller. Considering that the analytical expression of inverse Preisach model is difficult to derive and not suitable for practical application, a digital inverse model is established based on the input and output data of a piezoelectric actuator. Moreover, to mitigate the compensation error of the feedforward control, a feedback control scheme is implemented using different types of control algorithms in terms of PID control, fuzzy control, and fuzzy PID control. Extensive simulation studies are carried out using the three kinds of control systems. Comparative investigation reveals that the fuzzy PID control system with feedforward compensation is capable of providing quicker response and better control accuracy than the other two ones. It provides a promising way of precision control for piezoelectric actuator