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SCAN: Strongly Constrained & Appropriately Normed Semilocal Density Functional

  • Datum: 01.07.2015
  • Uhrzeit: 16:15
  • Vortragender: Prof. J. P. Perdew
  • Department of Physics, Temple University and Center for the Computational Design of Functionals Layered Materials
  • Ort: Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle (Saale)
  • Raum: Seminarraum A.2.20

The ground-state energy, electron density, and related properties of atoms, molecules, condensed matter, and surfaces can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized gradient approximation that is fully constrained (obeying all 17 exact constraints that a meta-GGA can). It is also exact for “appropriate norms” (not only the slowly-varying electron gas and the H atom, but also rare-gas atoms). This nonempirical SCAN meta-GGA can achieve remarkable accuracy when the exact exchange-correlation hole is localized near its electron, and especially for geometries, weak interactions, heats of formation, defect formation energies, etc. (Supported in part by NSF-DMR 1305135).

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