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.
The next breakthrough came much more recently, when @cite_81 managed to prove localization of the Wannier functions for a broad class of insulators in arbitrary dimensions. The potentials considered by these authors are sufficiently general for the results to be directly applicable to DFT, both within the LDA and the GGA frameworks. The results in @cite_81 , however, also prove that for Chern insulators (i.e., insulators for which the Chern invariants , which characterize the band structure, are non-vanishing) the Wannier functions do not decay exponentially, therefore leaving open the question of proving the decay of the density matrix in this case @cite_57 . It should be mentioned that the mathematics in @cite_81 is fairly sophisticated, and requires some knowledge of modern differential geometry and topology.
@cite_57 @cite_81
1965675553 2121813164 1977700257 326163211
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of analytic quasi-Bloch functions and the nullity of the Chern numbers (or of the Hall current) for the system under consideration. The same equivalence implies that Chern insulators cannot display exponentially localized Wannier functions. An explicit condition for the reality of the Wannier functions is identified. 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. The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum. We develop a definitive physical-space scattering theory for the scalar wave equation on Kerr exterior backgrounds in the general subextremal case |a|<M. In particular, we prove results corresponding to "existence and uniqueness of scattering states" and "asymptotic completeness" and we show moreover that the resulting "scattering matrix" mapping radiation fields on the past horizon and past null infinity to radiation fields on the future horizon and future null infinity is a bounded operator. The latter allows us to give a time-domain theory of superradiant reflection. The boundedness of the scattering matrix shows in particular that the maximal amplification of solutions associated to ingoing finite-energy wave packets on past null infinity is bounded. On the frequency side, this corresponds to the novel statement that the suitably normalised reflection and transmission coefficients are uniformly bounded independently of the frequency parameters. We further complement this with a demonstration that superradiant reflection indeed amplifies the energy radiated to future null infinity of suitable wave-packets as above. The results make essential use of a refinement of our recent proof [M. Dafermos, I. Rodnianski and Y. Shlapentokh-Rothman, Decay for solutions of the wave equation on Kerr exterior spacetimes III: the full subextremal case |a|<M, arXiv:1402.6034] of boundedness and decay for solutions of the Cauchy problem so as to apply in the class of solutions where only a degenerate energy is assumed finite. We show in contrast that the analogous scattering maps cannot be defined for the class of finite non-degenerate energy solutions. This is due to the fact that the celebrated horizon red-shift effect acts as a blue-shift instability when solving the wave equation backwards.