相关论文: Wannier function localisation using Bloch intrinsi…
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…
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
We discuss in detail the Bloch waves method for calculation of energy and orientation dependent scattering cross-section for inelastic scattering of electrons on crystals. Convergence properties are investigated and a new algorithm with…
We describe some applications of group- and bundle-theoretic methods in solid state physics, showing how symmetries lead to a proof of the localization of electrons in gapped crystalline solids, as e.g. insulators and semiconductors. We…
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…
Orbital susceptibility for Bloch electrons is calculated for the first time up to the first order with respect to overlap integrals between the neighboring atomic orbitals, assuming single-band models. A general and rigorous theory of…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…
We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
This article describes an extension to the effective Average Atom (AA) method for random alloys to account for local ordering (short-range order) effects by utilizing information from partial radial distribution functions. The new…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…