Related papers: A Sparse SCF algorithm and its parallel implementa…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

Matrix Factorization (MF) has been widely applied in machine learning and data mining. A large number of algorithms have been studied to factorize matrices. Among them, stochastic gradient descent (SGD) is a commonly used method.…

Sparse tensor algebra is challenging to efficiently parallelize due to the irregular, data-dependent, and potentially skewed structure of sparse computation. We propose the first partitioning algorithm that provably load balances the…

Kernel-based methods for support vector machines (SVM) have shown highly advantageous performance in various applications. However, they may incur prohibitive computational costs for large-scale sample datasets. Therefore, data reduction…

We consider a sparse matrix-matrix multiplication (SpGEMM) setting where one matrix is square and the other is tall and skinny. This special variant, called TS-SpGEMM, has important applications in multi-source breadth-first search,…

We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…

The problem of sparse approximation and the closely related compressed sensing have received tremendous attention in the past decade. Primarily studied from the viewpoint of applied harmonic analysis and signal processing, there have been…

In this paper an approach for decreasing the computational effort required for the split-step Fourier method (SSFM) is introduced. It is shown that using the sparsity property of the simulated signals, the compressive sampling algorithm can…

An improved version of the sparse multiway kernel spectral clustering (KSC) is presented in this brief. The original algorithm is derived from weighted kernel principal component (KPCA) analysis formulated within the primal-dual…

Sparse matrix-vector multiplication (SpMV) operations are commonly used in various scientific applications. The performance of the SpMV operation often depends on exploiting regularity patterns in the matrix. Various representations have…

We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Accurate land cover segmentation of spectral images is challenging and has drawn widespread attention in remote sensing due to its inherent complexity. Although significant efforts have been made for developing a variety of methods, most of…

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…

Sparse matrix-matrix multiplication (SpGEMM) is a critical operation in numerous fields, including scientific computing, graph analytics, and deep learning. These applications exploit the sparsity of matrices to reduce storage and…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

We consider the MAP-MRF inference task, that is, minimizing a function of discrete variables represented as a sum of unary and pairwise terms. A prominent approach for tackling this NP-hard problem in practice is to solve its natural LP…

In many submodular optimization applications, datasets are naturally partitioned into disjoint subsets. These scenarios give rise to submodular optimization problems with partition-based constraints, where the desired solution set should be…

Sparse tensors appear in many large-scale applications with multidimensional and sparse data. While multidimensional sparse data often need to be processed on manycore processors, attempts to develop highly-optimized GPU-based…

In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of non-interacting fermions coupled to some effective potential is the computational bottleneck. In…