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

TL;DR

WavePacket is an open-source MATLAB package for simulating quantum dynamics of closed systems using discrete variable representations, with visualization tools and applications in teaching and research in quantum physics and chemistry.

Contribution

This paper introduces the MATLAB version of WavePacket 5.2.1, focusing on numerical methods for closed quantum systems and providing extensive documentation and examples.

Findings

Supports simulation of time-dependent and independent Schrödinger equations

Includes visualization tools like Wigner phase space representations

Facilitates teaching and research in quantum dynamics

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.