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By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H—Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H—Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level. [ABSTRACT FROM AUTHOR]

In this paper, the normal derivative of the radial basis function (RBF) is introduced into the reproducing kernel particle method (RKPM), and the improved reproducing kernel particle method (IRKPM) is proposed. The method can decrease the errors on the boundary and improve the accuracy and stability of the algorithm. The proposed method is applied to the numerical simulation of piezoelectric materials and the corresponding governing equations are derived. The numerical results show that the IRKPM is more stable and accurate than the RKPM. [ABSTRACT FROM AUTHOR]

Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the high-pressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and poly-crystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data. [ABSTRACT FROM AUTHOR]