Finite-size effects in response functions of molecular systems
Analysis of PDEs
2021-02-22 v1 Numerical Analysis
Mathematical Physics
math.MP
Numerical Analysis
Abstract
We consider an electron in a localized potential submitted to a weak external, timedependent field. In the linear response regime, the response function can be computed using Kubo's formula. In this paper, we consider the numerical approximation of the response function by means of a truncation to a finite region of space. This is necessarily a singular approximation because of the discreteness of the spectrum of the truncated Hamiltonian, and in practice a regularization (smoothing) has to be used. Our results provide error estimates for the response function past the ionization threshold with respect to both the smoothing parameter and the size of the computational domain.
Keywords
Cite
@article{arxiv.2102.09841,
title = {Finite-size effects in response functions of molecular systems},
author = {Mi-Song Dupuy and Antoine Levitt},
journal= {arXiv preprint arXiv:2102.09841},
year = {2021}
}