Related papers: A general algorithm for calculating irreducible Br…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by…
We develop an algorithm for i) computing generalized regular $k$-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the Brillouin zone. The algorithm exploits the…
We report an efficient algorithm for calculating momentum-space integrals in solid state systems on modern graphics processing units (GPUs). Our algorithm is based on the tetrahedron method, which we demonstrate to be ideally suited for…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor $\eta$, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
In this thesis, a new approach for constructing subdivision algorithms for generalized quadratic and cubic B-spline subdivision for subdivision surfaces and volumes is presented. First, a catalog of quality criteria for these subdivision…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
We introduce a new numerical method to compute resonances induced by localized defects in crystals. This method solves an integral equation in the defect region to compute analytic continuations of resolvents. Such an approach enables one…
A general rule is presented for the decomposition of the direct product of irreducible representation at arbitrary Brillouin zone point $\bf{R}$ with its negative: the number of the appearences of the zone center representation equals the…
While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput…
A python code (mvp.py) is presented for computing the mean-value point (MVP) in the Brillouin zone first introduced by Baldereschi [1]. The code allows calculations of the MVP for any input crystal structure. Having MVP allows approximating…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
The generalized Brillouin zone (GBZ) has been highly successful in characterizing the topology and band structure of non-Hermitian systems. However, its applicability has been challenged in spatially inhomogeneous settings, where the…
In this paper, we develop the ball-approximated characteristics (B-char) method, which is an algorithm for efficiently implementing characteristic-based schemes in 2D and 3D. Core to the implementation of numerical schemes is the evaluation…
Analyzing and identifying the shortcomings of current subdivision methods for finding intersections of rays with fibers defined by the surface of a circular contour swept along a B\'ezier curve, we present a new algorithm that improves…
We construct an efficient momentum space approach to the superconductivity in quasiperiodic multilayer systems. To this end, we extend the Brillouin zone (BZ) folding method to the superconducting (SC) phases by formulating the gap equation…