Related papers: Interpolative Separable Density Fitting through Ce…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered…
A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in {\it ab-initio} electronic-structure calculations. We combine a weighted Voronoi tessellation with…
Owing to the natural interpretation and various desirable mathematical properties, centroidal Voronoi tessellations (CVT) have found a wide range of applications and correspondingly a vast development in their literature. However the…
Volumetric shape representations have become ubiquitous in multi-view reconstruction tasks. They often build on regular voxel grids as discrete representations of 3D shape functions, such as SDF or radiance fields, either as the full shape…
In unresolved flow CFD-DEM simulations, the porosity values for each CFD cell are determined using a coarse-graining algorithm. While this approach enables coupled simulations of representative numbers of particles, the influence of the…
We present low-scaling algorithms for $GW$ and constrained random phase approximation based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that incorporates the space-group symmetries of crystalline systems.…
Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…
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…
We introduce the Voronoi fundamental zone octonion interpolation framework for grain boundary (GB) structure-property models and surrogates. The VFZO framework offers an advantage over other five degree-of-freedom based property…
Parameterized quantum circuits (PQCs) are ubiquitous in the design of hybrid quantum-classical algorithms. In this work, we propose an interpolation-based coordinate descent (ICD) method to address the parameter optimization problem in…
Purpose: The purpose of this work is to investigate the hypothesis that uniform sampling measurements that are endowed with antipodal symmetry play an important role when the raw data and image data are related through the Fourier…
In this work, we develop deterministic and random sketching-based algorithms for two types of tensor interpolative decompositions (ID): the core interpolative decomposition (CoreID, also known as the structure-preserving HOSVD) and the…
In this paper, we investigate the optimization of Centroidal Voronoi Tessellations (CVT) under geometric constraints. For this purpose, we minimize a linear combination of the standard CVT energy functional with terms involving geometric…
While there exists a rich array of matrix column subset selection problem (CSSP) algorithms for use with interpolative and CUR-type decompositions, their use can often become prohibitive as the size of the input matrix increases. In an…
CVT (Centroidal Voronoi Tessellation)-based remeshing optimizes mesh quality by leveraging the Voronoi-Delaunay framework to optimize vertex distribution and produce uniformly distributed vertices with regular triangles. Current CVT-based…
Centroidal Voronoi tessellation (CVT)-based mesh generation is a very effective technique for creating high-quality Voronoi meshes and their dual Delaunay triangulations that often play a crucial role in applications, including ocean and…