We develop a novel method to simulate analytical nonadiabatic switching probability based on effective coupling and effective collision energy by using only electronic adiabatic potential energy surfaces and its gradients in the case of avoided crossing types of nonadiabatic transitions. In addition, the present method can keep the same time step for computing both on-the-fly trajectory and non...

Despite a technology bias which focuses on external electronic threats, insiders pose the greatest threat to commercial and government organizations. One means of preventing insider theft is by stopping potential insiders from becoming actual thieves. In most cases, individuals do not begin work at an organization with the intent of doing harm. Instead, over time something changes resulting in ...

A general procedure based on shift operators is formulated to deal with anharmonic potentials. It is possible to extract the ground-state energy analytically using our method provided certain consistency relations are satisfied. Analytic expressions for the exact-ground-state energy have also been derived specifically for a large class of the one-dimensional oscillator with cubic-quartic anharm...

We propose to use semiclassical methods to treat laser control problems of chemical reaction dynamics. Our basic strategy is as follows: Laser-driven chemical reactions are considered to consist of two processes. One is the wavepacket propagation on an adiabatic potential energy surface (PES), and the other is the electronic transition between PES’s. Because the latter process is mathematically...

A cluster is a group of identical molecules or atoms loosely bound by inter-atomic forces. The optimal geometry minimizes the potential energy — usually modelled as the Lennard-Jones potential — of the cluster. The minimization of the Lennard-Jones potential is a very difficult global optimization problem with extremely many local minima. In addition to cluster problems, the Lennard-Jones poten...

We present the case of quantal transmission through a smooth, single-piece exponential potential, V (x) = −V0e x/a, in contrast to the piece-wise continuous potentials, as a pedagogic model to demonstrate the analytic extraction of transmission (reflection) co-efficient. The Schrödinger transmission through a one-dimensional potential well/barrier constitutes an essential topic in the courses a...

OBJECTIVE The effects of stimulus size, duration and eccentricity on the visual gamma-band response (GBR) in human EEG were investigated and compared to visual evoked potentials (VEPs) in order to differentiate in future (and past) experiments whether changes in GBRs are due to stimulus-related (exogenous) or cognitive effects. METHODS EEG was recorded from 23 subjects while they performed a ...

We present the basic formal and numerical aspects of higher-degree interpolated moving least squares (IMLS) methods. For simplicity, applications of these methods are restricted to two 1-D test cases: a Morse oscillator and a 1-D slice of the potential energy surface. For these two test cases, we systematically examine the effect of parameters in the weight function (intrinsic to IMLS methods),...