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Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling

KJÃ RGAARD T
•
JÃ RGENSEN P
•
OLSEN J
altro
HELGAKER T.
2008
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
We present a second-quantization based atomic-orbital method for the computation of time-dependent response functions within Hartree-Fock and Kohn-Sham density-functional theories. The method is suited for linear scaling. Illustrative results are presented for excitation energies, one- and two-photon transition moments, polarizabilities, and hyperpolarizabilities for hexagonal BN sheets with up to 180 atoms.
DOI
10.1063/1.2961039
Archivio
http://hdl.handle.net/11368/1849224
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-49349117879
http://dx.doi.org/10.1063/1.2961039
Diritti
metadata only access
Soggetti
  • time-dependent respon...

  • linear scaling

  • polarizability

  • hyperpolarizability

  • second quantization

Web of Science© citazioni
41
Data di acquisizione
Mar 25, 2024
Visualizzazioni
5
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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