相关论文: WannierTools: An open-source software package for …
Multiple software packages currently exist for the computation of bulk topological invariants in both idealized tight-binding models and realistic Wannier tight-binding models derived from density functional theory. Currently, only one…
We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and $Z_2$ topological invariants. Characterization of topological properties relies…
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…
Topological materials are often characterized by unique edge states which are in turn used to detect different topological phases in experiments. Recently, with the discovery of various higher-order topological insulators, such spectral…
Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but…
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.…
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…
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enables the calculation of the chirality (or "monopole charge")…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
The Hofstadter model successfully describes the behavior of non-interacting quantum particles hopping on a lattice coupled to a gauge field, and hence is ubiquitous in many fields of research, including condensed matter, optical, and atomic…
Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation. However, a universal computational tool based on first-principles calculations for predicting topological…
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…
The spin-orbit coupling field, an atomic magnetic field inside a Kramer's system, or discrete symmetries can create a topological torus in the Brillouin Zone and provide protected edge or surface states, which can contain relativistic…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
The use of several open source scientific packages in the Schr\"odinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discussing how open source packages have been incorporated at…
We present a newly developed software package which implements a wide range of routines frequently used in Weak Gravitational Lensing (WL). With the continuously increasing size of the WL scientific community we feel that easy to use…
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…
The woylier package implements tour interpolation paths between frames using Givens rotations. This provides an alternative to the geodesic interpolation between planes currently available in the tourr package. Tours are used to visualise…
In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not…