相关论文: Spectral and Fermi surface properties from Wannier…

We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…

Spectral functions within the generalized t-J model as relevant to cuprates are analyzed using the method of equations of motion for projected fermion operators. In the evaluation of the self energy the decoupling of spin and…

For a single crystal of TmGa3, two-dimensional angular correlation of positron annihilation radiation spectra were measured and subjected to a deconvolution algorithm based on the Van Citter iterative method. The three-dimensional…

Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…

Reconstruction of density functions and their characteristic functions by radial basis functions with scattered data points is a popular topic in the theory of pricing of basket options. Such functions are usually entire or admit an…

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…

Standard ways of locating and characterizing Weyl points--Berry-flux integrals on small spheres and local $k\cdot p$ fits--are topologically sound but depend on user choices (sphere center/radius, gauge smoothing, surface charting, and…

We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions…

We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…

We propose a new method for smoothly interpolating probability measures using the geometry of optimal transport. To that end, we reduce this problem to the classical Euclidean setting, allowing us to directly leverage the extensive toolbox…

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…

In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…

This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…

Immersing a mobile impurity into a many-body quantum system represents a theoretically intriguing and experimentally effective way of probing its properties.In this work, we study the polaron spectral function in various environments,…

Compton scattering provides invaluable information on the underlying Fermi surface (FS) and is a powerful tool complementary to angle-resolved photoemission spectroscopy and quantum oscillation measurements. Here we perform high-resolution…

In this paper we address the problem of estimating the operator norm of the embeddings between multidimensional weighted Paley-Wiener spaces. These can be equivalently thought as Fourier uncertainty principles for bandlimited functions. By…

We show that for a one-dimensional Schr\"odinger operator with a potential whose first moment is integrable the scattering matrix is in the unital Wiener algebra of functions with integrable Fourier transforms. Then we use this to derive…

Many computational algorithms applied to geometry operate on discrete representations of shape. It is sometimes necessary to first simplify, or coarsen, representations found in modern datasets for practicable or expedited processing. The…