Improvement of Wave Packet Molecular Dynamics Using Packet Splitting

Abstract

AbstractThe method of Wave Packet Molecular Dynamics Method (WPMD) is a promising replacement of the classical molecular dynamics for the simulations of many‐electron systems including nonideal plasmas. In this contribution we report on a packet splitting technique where an electron is represented by multiple Gaussians, with mixing coefficients playing the role of additional dynamic variables. It provides larger flexibility and better accuracy than the original WPMD with a single Gaussian per electron. As a test case we consider ionization of hydrogen atom in a short laser pulse, where the split packets provide a basis for quantum branching (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)