Global integration of the Schrödinger equation within the wave operator formalism: the role of the effective Hamiltonian in multidimensional active spaces

DOI10.1088/1751-8113/49/19/195305MaRDI QIDQ2991900zbMATH OpenOpenAlexFDO

Authors Arnaud Leclerc, David Viennot, Georges Jolicard, John P. Killingbeck

Publication date 10 August 2016

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1604.05545

zbMATH Keywords

numerical integrationmolecular quantum dynamicswave operator theorySchrödinger equation

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Molecular physics (81V55)

Abstract: A global solution of the Schr"odinger equation, obtained recently within the wave operator formalism for explicitly time-dependent Hamiltonians [J. Phys. A: Math. Theor. 48, 225205 (2015)], is generalized to take into account the case of multidimensional active spaces. An iterative algorithm is derived to obtain the Fourier series of the evolution operator issuing from a given multidimensional active subspace and then the effective Hamiltonian corresponding to the model space is computed and analysed as a measure of the cyclic character of the dynamics. Studies of the laser controlled dynamics of diatomic models clearly show that a multidimensional active space is required if the wavefunction escapes too far from the initial subspace. A suitable choice of the multidimensional active space, including the initial and target states, increases the cyclic character and avoids divergences occuring when one-dimensional active spaces are used. The method is also proven to be efficient in describing dissipative processes such as photodissociation.

Recommendations

• Global integration of the Schrödinger equation: a short iterative scheme within the wave operator formalism using discrete Fourier transforms
• Integral representations of the Schrödinger propagator
• Path integral quantization and the ground-state wave functional for multiplier scalar-vector field systems
• Effective integration of the nonlinear vector Schrödinger equation
• Global parametrices for the Schrödinger propagator and geometric approach to the Hamilton-Jacobi equation
• A multiplicative product of distributions and a global formulation of the confined Schrödinger equation
• scientific article; zbMATH DE number 833637
• Multidimensional integrable Schrödinger operators with matrix potential
• On the precanonical structure of the Schrödinger wave functional
• On a ``Hamiltonian path-integral derivation of the Schrödinger equation

Cited in

(3)

• scientific article; zbMATH DE number 833637 (Why is no real title available?)
• Global integration of the Schrödinger equation: a short iterative scheme within the wave operator formalism using discrete Fourier transforms
• Geometry of quantum active subspaces and of effective Hamiltonians

This page was built for publication: Global integration of the Schrödinger equation within the wave operator formalism: the role of the effective Hamiltonian in multidimensional active spaces

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2991900)