Related papers: Symplectic Semiclassical Wave Packet Dynamics
We generalize our earlier work on the symplectic/Hamiltonian formulation of the dynamics of the Gaussian wave packet to non-Gaussian semiclassical wave packets. We find the symplectic forms and asymptotic expansions of the Hamiltonians…
This paper concerns an approximation of the expectation values of the position and momentum of the solution to the semiclassical Schr\"odinger equation with a Gaussian as the initial condition. Of particular interest is the approximation…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…
We find a relationship between the dynamics of the Gaussian wave packet and the dynamics of the corresponding Gaussian Wigner function from the Hamiltonian/symplectic point of view. The main result states that the momentum map corresponding…
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian…
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximating vibronic spectra. Here, we provide a new, symplectic…
Simulation and analysis of multidimensional dynamics of a quantum non-Hmeritian system is a challenging problem. Gaussian wavepacket dynamics has proven to be an intuitive semiclassical approach to approximately solving the dynamics of…
The aim of this paper is to study the semi-classical behaviour of Schr\"odinger's dynamics for an one-dimesional quantum Hamiltonian with a classical hyperbolic trajectory. As in the regular case (elliptic trajectory), we prove, that for an…
The numerical treatment of quantum mechanics in the semi-classical regime is known to be computationally demanding, due to the highly oscillatory behaviour of the wave function and its large spatial extension. A recently proposed…
We describe the symplectic structure and Hamiltonian dynamics for a class of Grassmannian manifolds. Using the two dimensional sphere ($S^2$) and disc ($D^2$) as illustrative cases, we write their path integral representations using…
We extend our previous work on symplectic semiclassical Gaussian wave packet dynamics to incorporate electromagnetic interactions by including a vector potential. The main advantage of our formulation is that the equations of motion derived…
It is well known that the Gaussian wave packet dynamics can be written in terms of Hamilton equations in the extended phase space that is twice as large as in the corresponding classical system. We construct several generalizations of this…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
Many approximate solutions of the time-dependent Schr\"odinger equation can be formulated as exact solutions of a nonlinear Schr\"odinger equation with an effective Hamiltonian operator depending on the state of the system. We show that…
We develop structure-preserving time integration schemes for Gaussian wave packet dynamics associated with the magnetic Schr\"odinger equation. The variational Dirac--Frenkel formulation yields a finite-dimensional Hamiltonian system for…
In this paper, we reformulate the semi-classical Schr\"odinger equation in the presence of electromagnetic field by the Gaussian wave packets transform. With this approach, the highly oscillatory Schr\"odinger equation is equivalently…
In this article, we develop and analyse a new spectral method to solve the semi-classical Schr\"odinger equation based on the Gaussian wave-packet transform (GWPT) and Hagedorn's semi-classical wave-packets (HWP). The GWPT equivalently…
We consider a semiclassical approximation for the time evolution of an originally gaussian wave packet in terms of complex trajectories. We also derive additional approximations replacing the complex trajectories by real ones. These yield…
The ultimate semiclassical wave packet propagation technique is a complex, time-dependent WBK method known as generalized Gaussian wave packet dynamics (GGWPD). It requires overcoming many technical difficulties in order to be carried out…
The semiclassical approximation for electron wave-packets in crystals leads to equations which can be derived from a Lagrangian or, under suitable regularity conditions, in a Hamiltonian framework. In the plane, these issues are studied %in…