The Density-Potential Mapping in Quantum Dynamics
Abstract
This work studies in detail the possibility of defining a one-to-one mapping from charge densities as obtained by the time-dependent Schr\"odinger equation to external potentials. Such a mapping is provided by the Runge-Gross theorem and lies at the very core of time-dependent density functional theory. After introducing the necessary mathematical concepts, the usual mapping "there" - from potentials to wave functions as solutions to the Schr\"odinger equation - is revisited paying special attention to Sobolev regularity. This is scrutinised further when the question of functional differentiability of the solution with respect to the potential arises, a concept related to linear response theory. Finally, after a brief introduction to general density functional theory, the mapping "back again" - from densities to potentials thereby inverting the Schr\"odinger equation for a fixed initial state - is defined. Apart from utilising the original Runge-Gross proof this is achieved through a fixed-point procedure. Both approaches give rise to mathematical issues, previously unresolved, which however could be dealt with to some extent within the framework at hand.
Cite
@article{arxiv.1610.05552,
title = {The Density-Potential Mapping in Quantum Dynamics},
author = {Markus Penz},
journal= {arXiv preprint arXiv:1610.05552},
year = {2016}
}
Comments
Dissertation submitted to the Faculty of Mathematics, Computer Science and Physics of the University of Innsbruck in partial fulfillment of the requirements for the degree of doctor of science