Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian

The Journal of Chemical Physics
Filip PawłowskiPoul Jørgensen

Abstract

The time-dependent Schrödinger equation for a time-periodic perturbation is recasted into a Hermitian eigenvalue equation, where the quasi-energy is an eigenvalue and the time-periodic regular wave function an eigenstate. From this Hermitian eigenvalue equation, a rigorous and transparent formulation of response function theory is developed where (i) molecular properties are defined as derivatives of the quasi-energy with respect to perturbation strengths, (ii) the quasi-energy can be determined from the time-periodic regular wave function using a variational principle or via projection, and (iii) the parametrization of the unperturbed state can differ from the parametrization of the time evolution of this state. This development brings the definition of molecular properties and their determination on par for static and time-periodic perturbations and removes inaccuracies and inconsistencies of previous response function theory formulations. The development where the parametrization of the unperturbed state and its time evolution may differ also extends the range of the wave function models for which response functions can be determined. The simplicity and universality of the presented formulation is illustrated by applying it ...Continue Reading

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Citations

Jan 17, 2016·The Journal of Chemical Physics·Sonia CorianiPoul Jørgensen
Apr 24, 2015·The Journal of Chemical Physics·Harley R McAlexander, T Daniel Crawford
May 29, 2018·Chemical Society Reviews·Wenjian Liu, Yunlong Xiao
Sep 4, 2019·Physical Chemistry Chemical Physics : PCCP·Rasmus Faber, Sonia Coriani
Apr 8, 2019·The Journal of Chemical Physics·Filip PawłowskiPoul Jørgensen
Oct 17, 2019·Journal of Chemical Theory and Computation·Lauren N KouliasXiaosong Li
Nov 27, 2018·Journal of Chemical Theory and Computation·Rasmus Faber, Sonia Coriani

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