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We introduce a new concept of sparsity for the stochastic elliptic operator $-{\rm div}\left(a(x,\omega)\nabla(\cdot)\right)$, which reflects the compactness of its inverse operator in the stochastic direction and allows for spatially…
Parallel simulation and control of large-scale robotic systems often rely on partitioned time stepping, yet finite-iteration coupling can inject spurious energy by violating power consistency--even when each subsystem is passive. This…
Multi-dimensional discrete Fourier transforms (DFT) are typically decomposed into multiple 1D transforms. Hence, parallel implementations of any multi-dimensional DFT focus on parallelizing within or across the 1D DFT. Existing DFT packages…
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the…
The Holomorphic Embedding Load flow Method (HELM) employs complex analysis to solve the load flow problem. It guarantees finding the correct solution when it exists, and identifying when a solution does not exist. The method, however, is…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
It is crucially important to estimate unknown parameters in earth system models by integrating observation and numerical simulation. For many applications in earth system sciences, an optimization method which allows parameters to…
Structured dense matrices result from boundary integral problems in electrostatics and geostatistics, and also Schur complements in sparse preconditioners such as multi-frontal methods. Exploiting the structure of such matrices can reduce…
The dynamics of cross-diffusion models leads to a high computational complexity for implicit difference schemes, turning them unsuitable for tasks that require results in real-time. We propose the use of two operator splitting schemes for…
Fully Homomorphic Encryption (FHE) relies heavily on the Number Theoretic Transform (NTT), making NTT a major performance bottleneck due to its intensive polynomial computations. Hybrid Homomorphic Encryption (HHE), which integrates…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
The ability to generate samples of the random effects from their conditional distributions is fundamental for inference in mixed effects models. Random walk Metropolis is widely used to perform such sampling, but this method is known to…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Simultaneous wireless information and power transfer (SWIPT) has been recognized as a promising approach to improving the performance of energy constrained networks. In this paper, we investigate a SWIPT based three-step two-way…
Data-intensive, graph-based computations are pervasive in several scientific applications, and are known to to be quite challenging to implement on distributed memory systems. In this work, we explore the design space of parallel algorithms…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The Tucker decomposition generalizes the notion of Singular Value Decomposition (SVD) to tensors, the higher dimensional analogues of matrices. We study the problem of constructing the Tucker decomposition of sparse tensors on distributed…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
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…