Comparison between the TDDFT and CP methods for the dynamical properties of clusters (original) (raw)

Aps Meeting Abstracts, 2002

Abstract

Car and Parrinello (CP) have developed a molecular dynamics method in 1985 to incorporate both the electron and atom systems based on the Born-Oppenheimer adiabatic (BOA) approximation for the electron system. Since then the CP method has been used not only for the analyses of dynamical properties of the condensed systems but also for the eigen-value solvers for large sized systems. The BOA approximation has been found to be insufficient for the systems of the chemical reactions. These have been overcome either by introducing the path-integral method into the CP method or by employing the time-dependent density functional (TDDFT) method. The TSDFT method has begun to be practical due to the recent development of the numerical methods such as Suzuki-Trotter expansions. We investigate the dynamical properties of Si clusters using the TDDFT method, compare those calculated by the CP method, and check the validity of the application of the BOA approximation to the CP methods. We use the planewave based TDDFT and CP codes programmed by ourselves.

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