Related papers: Tensor-structured algorithm for reduced-order scal…
Statistical inference on large-dimensional tensor data has been extensively studied in the literature and widely used in economics, biology, machine learning, and other fields, but how to generate a structured tensor with a target…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
An optimization-based approach for the Tucker tensor approximation of parameter-dependent data tensors and solutions of tensor differential equations with low Tucker rank is presented. The problem of updating the tensor decomposition is…
The structure tensor method is often used for 2D and 3D analysis of imaged structures, but its results are in many cases very dependent on the user's choice of method parameters. We simplify this parameter choice in first order structure…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
The rectangular collocation approach makes it possible to solve the Schr\"odinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points can be…
A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
The Tucker decomposition expresses a given tensor as the product of a small core tensor and a set of factor matrices. Apart from providing data compression, the construction is useful in performing analysis such as principal component…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
This paper introduces and analyses the new grid-based tensor approach for approximate solution of the eigenvalue problem for linearized Hartree-Fock equation applied to the 3D lattice-structured and periodic systems. The set of localized…
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
The Nystr\"om method offers an effective way to obtain low-rank approximation of SPD matrices, and has been recently extended and analyzed to nonsymmetric matrices (leading to the generalized Nystr\"om method). It is a randomized,…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
We derive a Kronecker product approximation for the micromagnetic long range interactions in a collocation framework by means of separable sinc quadrature. Evaluation of this operator for structured tensors (Canonical format, Tucker format,…
The low multilinear rank approximation, also known as the truncated Tucker decomposition, has been extensively utilized in many applications that involve higher-order tensors. Popular methods for low multilinear rank approximation usually…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…