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Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene

Tobik J
•
Dal Corso, Andrea
2004
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
We present density-functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.
DOI
10.1063/1.1729853
WOS
WOS:000221404500007
Archivio
http://hdl.handle.net/20.500.11767/16323
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-2942694255
http://dx.doi.org/10.1063/1.1729853
Diritti
closed access
Soggetti
  • Electronic structure

  • Electric field effect...

  • Linear response theor...

Scopus© citazioni
39
Data di acquisizione
Jun 2, 2022
Vedi dettagli
Web of Science© citazioni
40
Data di acquisizione
Mar 27, 2024
Visualizzazioni
3
Data di acquisizione
Apr 19, 2024
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