The wave packet propagation using wavelets

Wave packet propagation study of the charge transfer interaction in the F^- -Cu(111) and -Ag(111) systems

The electron transfer between an $F^{-}$ ion and $Cu(111)$ and $Ag(111)$ surfaces is studied by the wave packet propagation method in order to determine specifics of the charge transfer interaction between the negative ion and the metal surface due to the projected band gap. A new modeling of the $F^{-}$ ion is developed that allows one to take into account the six quasi-equivalent electrons of $F^{-}$ which are {\it a priori} active in the charge transfer process. The new model invokes methods of constrained quantum dynamics. The six-electron problem is transformed to two one-electron problem…

Multi-resolution schemes for time scaled propagation of wave packets

We present a detailed analysis of the time scaled coordinate approach and its implementation for solving the time-dependent Schrödinger equation describing the interaction of atoms or molecules with radiation pulses. We investigate and discuss the performance of multi-resolution schemes for the treatment of the squeezing around the origin of the bound part of the scaled wave packet. When the wave packet is expressed in terms of B-splines, we consider two different types of breakpoint sequences: an exponential sequence with a constant density and an initially uniform sequence with a density of …

Quasiclassical Calculations in Beam Dynamics

We present some applications of general harmonic/wavelet analysis approach (generalized coherent states, wavelet packets) to numerical/analytical calculations in (nonlinear) quasiclassical/quantum beam dynamics problems. (Naive) deformation quantization, multiresolution representations and Wigner transform are the key points.

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…

插值尺度函数在波包传播中的应用

An application of interpolating scaling functions to wave packet propagation

研究基于插值尺度函数（ISF）的波包传播方法，该方法具有对角势能矩阵和稀疏动能矩阵，并通过简单代数变换精确计算哈密顿矩阵元，数值模拟表明其准确高效。

Semiclassical propagation of coherent states and wave packets: hidden saddles

Semiclassical methods are extremely important in the subjects of wave packet and coherent state dynamics. Unfortunately, these essentially saddle point approximations are considered nearly impossible to carry out in detail for systems with multiple degrees of freedom due to the difficulties of solving the resulting two-point boundary value problems. However, recent developments have extended the applicability to a broader range of systems and circumstances. The most important advances are first to generate a set of real reference trajectories using appropriately reduced dimensional spaces of i…