Path Integral and Solutions of the Constraint Equations: The Case of Reducible Gauge Theories

It is shown that the BRST path integral for reducible gauge theories, with appropriate boundary conditions on the ghosts, is a solution of the constraint equations. This is done by relating the BRST path integral to the kernel of the evolution operator projected on the physical subspace.Comment: 10 pages Tex file, ULB-TH-94/0

On the Quantization of Reducible Gauge Systems

Reducible gauge theories with constraints linear in the momenta are quantized. The equivalence of the reduced phase space quantization, Dirac quantization and BRST quantization is established. The ghosts of ghosts are found to play a crucial role in the equivalence proof.Comment: 41 pages, Plain Tex file, ULB-PMIF\92-07, GTCRG/92-0

First-principles calculations of the self-trapped exciton in crystalline NaCl

The atomic and electronic structure of the lowest triplet state of the off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation. In addition, the Franck-Condon broadening of the luminescence peak and the a1g -> b3u absorption peak are calculated and compared to experiment. LSDA accurately predicts transition energies if the initial and final states are both localized or delocalized, but 1 eV discrepancies with experiment occur if one state is localized and the other is delocalized.Comment: 4 pages with 4 embeddded figure

Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum corresponding to the self-trapped exciton (STE) contrary to the experimental evidence and previous calculations. To explore the origin of this problem we modelled the self-trapped hole in NaCl using hybrid density functionals and an embedded cluster method. Calculations show that the stability of the self-trapped state of the hole drastically depends on the amount of the exact exchange in the density functional: at less than 30% of the Hartree-Fock exchange, only delocalized hole is stable, at 50% - both delocalized and self-trapped states are stable, while further increase of exact exchange results in only the self-trapped state being stable. We argue that the main contributions to the self-trapping energy such as the kinetic energy of the localizing charge, the chemical bond formation of the di-halogen quasi molecule, and the lattice polarization, are represented incorrectly within the Kohn-Sham (KS) based approaches.Comment: 6 figures, 1 tabl

Ab initio study of the F centers in CaF_2: calculations of the optical absorption, diffusion and binding energies

Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7, Rome / CNR - Consiglio Nazionale delle RichercheSIGLEITItal