Related papers: NMTO Wannier-like functions for insulators and met…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…
We prove the existence of higher-order topological insulators in: {\it i}) fourfold rotoinversion invariant bulk crystals, and {\it ii}) inversion-symmetric systems with or without an additional three-fold rotation symmetry. These states of…
Topological phases, such as Chern insulators, are defined in terms of additive indices that are stable against the addition of trivial degrees of freedom. Such topology presents an obstruction to any Wannier representation, namely, the…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band,…
We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…
The theory of orbital magnetization is reconsidered by defining additional quantities that incorporate a non-Hermitian effect due to anomalous operators that break the domain of definition of the Hermitian Hamiltonian. As a result, boundary…
Recent interest in point and line node semimetals has led to the proposal and discovery of these phenomena in numerous systems. Frequently, though, these nodal systems are described in terms of individual properties reliant on specific…
We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
Nonsymmorphic symmetries can enforce band connectivity that obstructs a single-band Wannier description. We show that a fractional translation $\mathcal{L}$ connecting distinct high-symmetry Wyckoff positions generically renders the Wannier…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
For a large class of physically relevant operators on a manifold with discrete group action, we prove general results on the (non-)existence of a basis of smooth well-localised Wannier functions for their spectral subspaces. This turns out…
While topology can impose obstructions to exponentially localized Wannier functions, certain topological insulators are exempt from such Wannier obstructions. The absence of the Wannier obstructions can further accompany topological…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…