Electron densities and related properties from the ab-initio simulation of crystalline solids (Contributo in volume (capitolo o saggio))

Type
Label
  • Electron densities and related properties from the ab-initio simulation of crystalline solids (Contributo in volume (capitolo o saggio)) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/978-90-481-3836-4 (literal)
Alternative label
  • C. Pisani, R. Dovesi, A. Erba and P. Giannozzi (2012)
    Electron densities and related properties from the ab-initio simulation of crystalline solids
    Springer, Dordrecht (Paesi Bassi) in Modern Charge Density Analysis, 2012
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • C. Pisani, R. Dovesi, A. Erba and P. Giannozzi (literal)
Pagina inizio
  • 79 (literal)
Pagina fine
  • 132 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#titoloVolume
  • Modern Charge Density Analysis (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 54 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica IFM, and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universita' di Torino, via Giuria 5, I-10125 Torino (Italy) Democritos Simulation Center, CNR-IOM Istituto Officina dei Materiali, I-34151 Trieste, Italy, and Dipartimento di Chimica, Fisica e Ambiente, Universita' di Udine, via delle Scienze 208, I-33100 Udine (Italy) (literal)
Titolo
  • Electron densities and related properties from the ab-initio simulation of crystalline solids (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#isbn
  • 978-90-481-3835-7 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#curatoriVolume
  • C. Gatti and P. Macchi (literal)
Abstract
  • This chapter deals with the charge, spin and momentum densities of electrons in crystalline solids as obtained from ab-initio simulations. It describes state-of-the-art approaches using plane waves or local basis functions, and comments on their main advantages and drawbacks. The influence of computational parameters on densities is demonstrated by way of examples. Ongoing developments are briefly discussed: thermal effects, response to external perturbations, post-Hartree Fock treatment of electron correlation. (literal)
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