Related papers: Population Analysis with Wannier Orbitals
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
We present a theory of the collective orbital excitation termed orbital wave in perovskite titanates and vanadates with the triply degenerate $t_{2g}$ orbitals. The dispersion relations of the orbital waves for the orbital ordered LaVO$_3$,…
The origins of merging compact binaries observed by gravitational-wave detectors remains highly uncertain. Several astrophysical channels may contribute to the overall merger rate, with distinct formation processes imprinted on the…
In a companion paper we presented a statistical model for the blazar population, consisting of distributions for the unbeamed radio luminosity function and the Lorentz factor distribution of each of the BL Lac and Flat Spectrum Radio Quasar…
We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We present a full sampling of the hierarchical population posterior distribution of merging black holes using current gravitational-wave data. We directly tackle the most relevant intrinsic parameter space made of the binary parameters…
The polarization properties of the elastic electron scattering on H-like ions are investigated within the framework of the relativistic QED theory. The polarization properties are determined by a combination of relativistic effects and spin…
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two…
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a numerically exact framework for modeling nonadiabatic conical…
We analyze the Wannier-Stark spectrum of a quantum particle in tilted two-dimensional lattices with the Bloch spectrum consisting of two subbands, which could be either separated by a finite gap or connected at the Dirac points. For…
The breaking of orbital degeneracy on a transition metal cation and the resulting unequal electronic occupations of these orbitals provide a powerful lever over electron density and spin ordering in metal oxides. Here, we show how to…
The population distribution within the ground-state of an atomic ensemble is of large significance in a variety of quantum optics processes. We present a method to reconstruct the detailed population distribution from a set of absorption…
We study theoretically the collective orbital excitation named orbital wave in the orbital ordered manganites.The dispersion relation of the orbital wave is affected by the static spin structure through the coupling between spin and orbital…
Based on quantum theory, we investigate the distribution of the electrons scattered in nonlinear Compton effect by an electromagnetic plane wave. Deviations of the final electron momentum from its initial value are solely due to quantum…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
An equation proposed by Levy, Perdew and Sahni in 1984 [PRA 30, 2745 (1984)] is an orbital--free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…