Motivated by applications in quantum chemistry and solid state physics, we apply general results from approximation theory and matrix analysis to the study of the decay properties of spectral projectors associated with large and sparse Hermitian matrices. Our theory leads to a rigorous proof of the exponential off-diagonal decay ("nearsightedness") for the density matrix of gapped systems at zero electronic temperature in both orthogonal and non-orthogonal representations, thus providing a firm theoretical basis for the possibility of linear scaling methods in electronic structure calculations for non-met allic systems. We further discuss the case of density matrices for met allic systems at positive electronic temperature. A few other possible applications are also discussed.
Finally, in @cite_32 the authors present the results of numerical calculations for various insulators in order to gain some insight on the dependence of the decay length on the gap. Their experiments confirm that the decay behavior of @math can be strongly anisotropic, and that different rates of decay may occur in different directions; this is consistent with the analytical results in @cite_116 .
@cite_116 @cite_32
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Analytic results for the asymptotic decay of the electron density matrix in insulators have been obtained in all three dimensions ( @math ) for a tight-binding model defined on a simple cubic lattice. The anisotropic decay length is shown to be dependent on the energy parameters of the model. The existence of the power-law prefactor, @math , is demonstrated. We provide a tight-binding model of insulator, for which we derive an exact analytic form of the one-body density matrix and its large-distance asymptotics in dimensions @math . The system is built out of a band of single-particle orbitals in a periodic potential. Breaking of the translational symmetry of the system results in two bands, separated by a direct gap whose width is proportional to the unique energy parameter of the model. The form of the decay is a power law times an exponential. We determine the power in the power law and the correlation length in the exponential, versus the lattice direction, the direct-gap width, and the lattice dimension. In particular, the obtained exact formulae imply that in the diagonal direction of the square lattice the inverse correlation length vanishes linearly with the vanishing gap, while in non-diagonal directions, the linear scaling is replaced by the square root one. Independently of direction, for sufficiently large gaps the inverse correlation length grows logarithmically with the gap width. We study the behavior of several physical properties of the Haldane model as the system undergoes its transition from the normal-insulator to the Chern-insulator phase. We find that the density matrix has exponential decay in both insulating phases, while having a power-law decay, more characteristic of a met allic system, precisely at the phase boundary. The total spread of the maximally localized Wannier functions is found to diverge in the Chern-insulator phase. However, its gauge-invariant part, related to the localization length of Resta and Sorella, is finite in both insulating phases and diverges as the phase boundary is approached. We also clarify how the usual algorithms for constructing Wannier functions break down as one crosses into the Chern-insulator region of the phase diagram. We prove sharp pointwise t−3 decay for scalar linear perturbations of a Schwarzschild black hole without symmetry assumptions on the data. We also consider electromagnetic and gravitational perturbations for which we obtain decay rates t−4, and t−6, respectively. We proceed by decomposition into angular momentum l and summation of the decay estimates on the Regge-Wheeler equation for fixed l. We encounter a dichotomy: the decay law in time is entirely determined by the asymptotic behavior of the Regge-Wheeler potential in the far field, whereas the growth of the constants in l is dictated by the behavior of the Regge-Wheeler potential in a small neighborhood around its maximum. In other words, the tails are controlled by small energies, whereas the number of angular derivatives needed on the data is determined by energies close to the top of the Regge-Wheeler potential. This dichotomy corresponds to the well-known principle that for initial times the decay reflects the presence of complex resonances generated by the potential maximum, whereas for later times the tails are determined by the far field. However, we do not invoke complex resonances at all, but rely instead on semiclassical Sigal-Soffer type propagation estimates based on a Mourre bound near the top energy.