Program for quantum wave-packet dynamics with time-dependent potentials

Wave-packet numerical investigation of thermal diffuse scattering: A time-dependent quantum approach to the Debye method

The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the time-dependent Schrödinger equation. Unlike other methods in the related literature, in this approach the attenuation of diffraction features arises in a natural way by averaging over a number of wave-packet realizations, thus avoiding any additional experimentally obtained Debye-Waller factors or artificial modulations. Without loss of generality, the method…

MADWAVE3：用于三原子体系非绝热量子态-态反应动力学的含时波包量子计算程序

MADWAVE3: a quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems

本研究推出并行化三原子体系含时波包量子动力学程序MADWAVE3，支持多电子态下多种过程的态-态概率计算，并通过典型反应算例验证了并行加速效果。

Wave-packet dynamics of an atomic ion in a Paul trap: approximations and stability

Using numerical simulations of the time-dependent Schrödinger equation, we study the full quantum dynamics of the motion of an atomic ion in a linear Paul trap. Such a trap is based on a time-varying, periodic electric field, and hence corresponds to a time-dependent potential for the ion, which we model exactly. We compare the center of mass motion with that obtained from classical equations of motion, as well as to results based on a time-independent effective potential. We also study the oscillations of the width of the ion's wave packet, including close to the border between stable (bounde…

Efficient simulation of wave-packet dynamics on multiple coupled potential surfaces with split potential propagation

We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang} split-step propagation, where the kinetic part of the Hamiltonian $\hat{T}$ and the potential part $\hat{V}$ are piecewise integrated according to $e^{- i \hat{H} δt} \approx e^{- i \hat{V} δt/2} e^{- i \hat{T}δt} e^{- i \hat{V} δt/2}$, which is accurate to second order in the propagation time $δt$. In molecular quantum dynamics, the potential propagation occurs…