Corrections to Wigner type phase space methods

DOI10.1088/0951-7715/27/12/2951zbMATH Open1304.81109arXiv1403.2839OpenAlexW1995933385MaRDI QIDQ2936147FDOQ2936147

Authors: Wolfgang Gaim, Caroline Lasser 

Publication date: 5 January 2015

Published in: Nonlinearity (Search for Journal in Brave)

Abstract: Over decades, the time evolution of Wigner functions along classical Hamiltonian flows has been used for approximating key signatures of molecular quantum systems. Such approximations are for example the Wigner phase space method, the linearized semiclassical initial value representation, or the statistical quasiclassical method. The mathematical backbone of these approximations is Egorov's theorem. In this paper, we reformulate the well-known second order correction to Egorov's theorem as a system of ordinary differential equations and derive an algorithm with improved asymptotic accuracy for the computation of expectation values. For models with easily evaluated higher order derivatives of the classical Hamiltonian, the new algorithm's corrections are computationally less expensive than the leading order Wigner method. Numerical test calculations for a two-dimensional torsional system confirm the theoretical accuracy and efficiency of the new method.

Full work available at URL: https://arxiv.org/abs/1403.2839

Recommendations

• How to calculate the Wigner function from phase space
• Computing Expectation Values for Molecular Quantum Dynamics
• A modified spectral tau method for the calculation of the Wigner function
• Semiclassical mechanics for time-dependent Wigner functions
• Semiclassical expansion of Wigner functions

Mathematics Subject Classification ID

Numerical integration (65D30) Computational methods for problems pertaining to quantum theory (81-08) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Phase-space methods including Wigner distributions, etc. applied to problems in quantum mechanics (81S30) Applications to the sciences (65Z05)

Cited In (7)

• Interpretation of the Wigner energy as due to RPA correlations
• The spectrogram expansion of Wigner functions
• Computing quantum dynamics in the semiclassical regime
• A new phase space density for quantum expectations
• Correction to "The wave-digital method and some of its relativistic implications"
• An invariant class of wave packets for the Wigner transform
• The joy and pain of skew symmetry

This page was built for publication: Corrections to Wigner type phase space methods

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2936147)