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arXiv:1308.4445 · Physical Review A

Nonexistence of a Taylor expansion in time due to cusps

Zeng-hui Yang, Kieron Burke

Published Oct 25, 2013• 9 citations
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Abstract

In the usual treatment of electronic structure, all matter has cusps in the electronic density at nuclei. Cusps can produce nonanalytic behavior in time, even in response to perturbations that are time analytic. We analyze these nonanalyticities in a simple case from many perspectives. We describe a method, the $s$ expansion, that can be used in several such cases and illustrate it with a variety of examples. These include both the sudden appearance of electric fields and disappearance of nuclei in both one and three dimensions. When successful, the $s$ expansion yields the dominant short-time behavior, no matter how strong the external electric field, but agrees with linear-response theory in the weak limit. We discuss the relevance of these results to time-dependent density functional theory.

DOI
10.1103/physreva.88.042514

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In the usual treatment of electronic structure, all matter has cusps in the electronic density at nuclei. Cusps can produce nonanalytic behavior in time, even in response to perturbations that are time analytic. We analyze these nonanalyticities in a simple case from many perspectives. We describe a method, the sss expansion, that can be used in several such cases and illustrate it with a variety of examples. These include both the sudden appearance of electric fields and disappearance of nuclei in both one and three dimensions. When successful, the sss expansion yields the dominant short-time behavior, no matter how strong the external electric field, but agrees with linear-response theory in the weak limit. We discuss the relevance of these results to time-dependent density functional theory.
For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations—the Kohn–Sham equations. The complication of the problem is hidden in the—unknown—time-dependent exchange and correlation potential that appears in the Kohn–Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe–Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems.
We investigate when Taylor expansions can be used to prove the Runge-Gross theorem, which is at the foundation of time-dependent density-functional theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross argument, especially the time differentiability of the density. The latter should be questioned in the presence of singular (e.g., Coulomb) potentials. Then we show that a singular potential in a one-body operator considerably decreases the class of time-dependent external potentials to which the original argument can be applied. A two-body singularity has an even stronger impact and an external potential is essentially incompatible with it. For the Coulomb interaction and all reasonable initial many-body states, the Taylor expansion only exists to a finite order, except for constant external potentials. Therefore, high-order Taylor expansions are not the right tool to study atoms and molecules in TDDFT.
We present the basic concepts and our recent developments in density functional approaches with Skyrme functionals for describing nuclear dynamics at low energy.Time-dependent density functional theory (TDDFT) is utilized for the exact linear response with an external perturbation.For a description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe a slow motion based on TDDFT.Selected applications are shown to demonstrate the quality of their performance and feasibility.The advantages and disadvantages of the numerical aspects are also discussed.. . . . . .
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density response function, is studied in the limit of large repulsive interactions between the electrons and we give analytical results for these quantities as an asymptotic expansion in powers of the square root of the interaction strength. We find that in the strong interaction limit the three leading terms in the expansion of the kernel act instantaneously while memory terms only appear in the next orders. We further derive an alternative expansion for the kernel in the strong interaction limit on the basis of the theory developed previously [Phys. Chem. Chem. Phys. 18, 21092 (2016)] using the formalism of strictly correlated electrons in the adiabatic approximation. We find that the first two leading terms in this series, corresponding to the strictly correlated limit and its zero-point vibration correction, coincide with the two leading terms of the exact expansion. We finally analyze the spatial nonlocality of these terms and show when the adiabatic approximation breaks down. The ability to reproduce the exact kernel in the strong interaction limit indicates that the adiabatic strictly correlated electron formalism is useful for studying the density response and excitation properties of other systems with strong electronic interactions.