Effective and accurate representation of extended Bloch states on finite Hilbert spaces (Articolo in rivista)

Type
Label
  • Effective and accurate representation of extended Bloch states on finite Hilbert spaces (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.88.165127 (literal)
Alternative label
  • Agapito L.A.; Ferretti A.; Calzolari A.; Curtarolo S.; Buongiorno Nardelli M. (2013)
    Effective and accurate representation of extended Bloch states on finite Hilbert spaces
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Agapito L.A.; Ferretti A.; Calzolari A.; Curtarolo S.; Buongiorno Nardelli M. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84887110989&partnerID=q2rCbXpz (literal)
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  • 88 (literal)
Rivista
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  • 16 (literal)
Note
  • Scopu (literal)
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  • Department of Physics, University of North Texas, Denton, TX 76203, United States; Center for Materials Genomics, Duke University, Durham, NC 27708, United States; CNR-NANO S3 Center, Istituto Nanoscienze, I-41125 Modena, Italy; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, United States (literal)
Titolo
  • Effective and accurate representation of extended Bloch states on finite Hilbert spaces (literal)
Abstract
  • We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable accuracy. By cofiltering the projections of plane-wave Bloch states with high-kinetic-energy components, the richness of the finite space and thus the number of exactly-reproduced bands can be selectively increased at a negligible computational cost, an essential requirement for the design of efficient algorithms for electronic structure simulations of realistic material systems and massive high-throughput investigations. © 2013 American Physical Society. (literal)
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