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This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…

Aggregating distributed energy resources (DERs) is of great significance to improve the overall operational efficiency of smart grid. The aggregation model needs to consider various factors such as network constraints, operational…

We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors…

High-performance computing (HPC) has revolutionized our ability to perform detailed simulations of complex real-world processes. A prominent contemporary example is from aerospace propulsion, where HPC is used for rotating detonation rocket…

The hierarchical interpolative factorization (HIF) offers an efficient way for solving or preconditioning elliptic partial differential equations. By exploiting locality and low-rank properties of the operators, the HIF achieves…

We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…

In this paper, we propose a simple hybrid WENO scheme to increase computational efficiency and decrease numerical dissipation. Based on the characteristic-wise approach, the scheme switches the numerical flux of each characteristic…

The escalating adoption of diffusion models for applications such as image generation demands efficient parallel inference techniques to manage their substantial computational cost. However, existing diffusion parallelism inference schemes…

Linear algebraic operations are ubiquitous in engineering applications, and arise often in a variety of fields including statistical signal processing and machine learning. With contemporary large datasets, to perform linear algebraic…

In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…

We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an…

In this study we propose a hybrid estimation of distribution algorithm (HEDA) to solve the joint stratification and sample allocation problem. This is a complex problem in which each the quality of each stratification from the set of all…

We present an in-place algorithm for the partition problem that has linear work and polylogarithmic span. The algorithm uses only exclusive read/write shared variables, and can be implemented using parallel-for-loops without any additional…

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)…

A combination of a steady-state preserving operator splitting method and a semi-implicit integration scheme is proposed for efficient time stepping in simulations of unsteady reacting flows, such as turbulent flames, using detailed chemical…

Polyspectral estimation is a problem of great importance in the analysis of nonlinear time series that has applications in biomedical signal processing, communications, geophysics, image, radar, sonar and speech processing, etc. Higher…

Dynamic operating envelopes (DOEs) have been introduced in recent years as a means to manage the operation of distributed energy resources (DERs) within the network operational constraints. DOEs can be used by network operators to…

Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…

This paper investigates the planning and operational processes of modern distribution networks (DNs) hosting Distributed Energy Resources (DERs). While in the past the two aspects have been distinct, a methodology is proposed in this paper…

We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…