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Finite-size effects in response functions of molecular systems

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.
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Contributor : Mi-Song Dupuy Connect in order to contact the contributor
Submitted on : Thursday, February 18, 2021 - 10:20:18 AM
Last modification on : Monday, April 26, 2021 - 11:57:51 AM
Long-term archiving on: : Wednesday, May 19, 2021 - 6:33:47 PM


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  • HAL Id : hal-03145143, version 1
  • ARXIV : 2102.09841



Mi-Song Dupuy, Antoine Levitt. Finite-size effects in response functions of molecular systems. 2021. ⟨hal-03145143⟩



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