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SUMMARY:Analysis of atomic orbital basis sets from the projection of plane
 -wave results - Louis Lee (University of Cambridge)
DTSTART:20100507T150000Z
DTEND:20100507T153000Z
UID:TALK24567@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:"Daniel Sanchez-Portal et al.\, J. Phys.: Condens. Matter 8\, 
 3859 (1996) ":http://iopscience.iop.org/0953-8984/8/21/012/\n\nThe project
 ion of the eigenfunctions obtained in standard plane-wave first-principles
  calculations is used for analysing atomic orbital basis sets. The `spilla
 ge' defining the error in such a projection allows the evaluation of the q
 uality of an atomic orbital basis set for a given system and its systemati
 c variational optimization. The spillage is shown to correlate with the me
 an square error in the energy bands obtained from the projected Hamiltonia
 n matrix. The method is applied to the characterization of finite-range ps
 eudo-atomic orbitals (Sankey O F and Niklewski D J 1989  Phys. Rev. B  40 
 3979) in comparison to infinite-range pseudo-atomic and Slater-type orbita
 ls. The bases are evaluated and optimized for several zinc-blende semicond
 uctors and for aluminium\; the finite-range orbitals display high quality 
 in spite of the limited range. A simple scheme is proposed to systematical
 ly enlarge the basis without increasing its range.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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