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

DOI10.1088/1751-8113/49/19/195305zbMATH Open1344.81074arXiv1604.05545OpenAlexW3102790987MaRDI QIDQ2991900FDOQ2991900

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

Publication date: 10 August 2016

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

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.

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

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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)

Cited In (2)

• Title not available (Why is that?)
• Geometry of quantum active subspaces and of effective Hamiltonians

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