WavePacket: a Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations

DOI10.1016/J.CPC.2016.12.007zbMATH Open1376.81005arXiv1607.01714OpenAlexW2462243049MaRDI QIDQ1685771FDOQ1685771

Authors: Burkhard Schmidt, Ulf Lorenz 

Publication date: 19 December 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry.The graphical capabilities allow visualization of quantum dynamics 'on the fly', including Wigner phase space representations. Being easy to use and highly versatile, WavePacket is well suited for the teaching of quantum mechanics as well as for research projects in atomic, molecular and optical physics or in physical or theoretical chemistry.The present Part I deals with the description of closed quantum systems in terms of Schr"odinger equations. The emphasis is on discrete variable representations for spatial discretization as well as various techniques for temporal discretization.The upcoming Part II will focus on open quantum systems and dimension reduction; it also describes the codes for optimal control of quantum dynamics.The present work introduces the MATLAB version of WavePacket 5.2.1 which is hosted at the Sourceforge platform, where extensive Wiki-documentation as well as worked-out demonstration examples can be found.

Full work available at URL: https://arxiv.org/abs/1607.01714

Recommendations

• Program for quantum wave-packet dynamics with time-dependent potentials
• scientific article; zbMATH DE number 2087977
• Matlab package for the Schrödinger equation
• An open source virtual laboratory for the Schrödinger equation
• Dynasol: A visual quantum dynamics package

zbMATH Keywords

quantum dynamicsbound statesdiscrete variable representationnonadiabatic transitionsnumerical propagationSchrödinger equation

Mathematics Subject Classification ID

Packaged methods for numerical algorithms (65Y15) Time-dependent Schrödinger equations and Dirac equations (35Q41) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Cites Work

• Title not available (Why is that?)
• Title not available (Why is that?)
• Coherent and incoherent states of the radiation field
• Title not available (Why is that?)
• A Fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics
• A comparison of different propagation schemes for the time dependent Schrödinger equation
• Solution of the Schrödinger equation by a spectral method
• The time-dependent Born-Oppenheimer approximation
• Beyond Born–Oppenheimer
• A time-dependent Born-Oppenheimer approximation with exponentially small error estimates.
• Wigner measures and codimension two crossings
• The Chebyshev propagator for quantum systems
• On the relation between cavity-dressed states, Floquet states, RWA and semiclassical models
• Title not available (Why is that?)

Cited In (20)

• The discrete Green's function method for wave packet expansion via the free Schrödinger equation
• QEngine: a C++ library for quantum optimal control of ultracold atoms
• QDT -- a Matlab toolbox for the simulation of coupled quantum systems and coherent multidimensional spectroscopy
• Model reduction of controlled Fokker-Planck and Liouville-von Neumann equations
• Coding closed and open quantum systems in MATLAB: applications in quantum optics and condensed matter
• Mapping atomic trapping in an optical superlattice onto the libration of a planar rotor in electric fields
• Computations in quantum mechanics made easy
• Modeling complex quantum dynamics: evolution of numerical algorithms in the HPC context
• Program for quantum wave-packet dynamics with time-dependent potentials (new version announcement)
• \textsc{Bill2d} -- a software package for classical two-dimensional Hamiltonian systems
• FeynDyn: a MATLAB program for fast numerical Feynman integral calculations for open quantum system dynamics on GPUs
• WavePacket
• QUBIT4MATLAB V3.0: A program package for quantum information science and quantum optics for MATLAB
• WATERWAVES: wave particles dynamics on a complex triatomic potential
• QTRAJ 1.0: a Lindblad equation solver for heavy-quarkonium dynamics
• MCEND: an open-source program for quantum electron-nuclear dynamics
• Introduction to time-dependent quantum mechanics with Python
• Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code
• Title not available (Why is that?)
• Matlab package for the Schrödinger equation

Uses Software

• Matlab

This page was built for publication: WavePacket: a Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1685771)