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Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

Timrov I
•
Vast N
•
Gebauer R
•
Baroni, Stefano
2013
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS
Abstract
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy loss and inelastic x-ray scattering spectroscopies in periodic solids. The computation of virtual orbitals and the manipulation of large matrices are avoided by adopting a representation of response orbitals borrowed from (time-independent) density functional perturbation theory and a suitable Lanczos recursion scheme. The latter allows the bulk of the numerical work to be performed at any given transferred momentum only once, for a whole extended frequency range. The numerical complexity of the method is thus greatly reduced, making the computation of the loss function over a wide frequency range at any given transferred momentum only slightly more expensive than a single standard ground-state calculation and opening the way to computations for systems of unprecedented size and complexity. Our method is validated on the paradigmatic examples of bulk silicon and aluminum, for which both experimental and theoretical results already exist in the literature.
DOI
10.1103/PhysRevB.88.064301
WOS
WOS:000322777000004
Archivio
http://hdl.handle.net/20.500.11767/12415
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84883390833
https://arxiv.org/abs/1305.6233v2
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.064301
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closed access
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Scopus© citazioni
18
Data di acquisizione
Jun 7, 2022
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Web of Science© citazioni
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Data di acquisizione
Mar 14, 2024
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Data di acquisizione
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