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Sampling-based model predictive control methods, such as Model Predictive Path Integral (MPPI), offer derivative-free optimization and robustness in complex robotic systems. However, standard MPPI relies on cost-based soft penalties that…
Betweenness centrality is one of the most popular vertex centrality measures in network analysis. Hence, many (sequential and parallel) algorithms to compute or approximate betweenness have been devised. Recent algorithmic advances have…
w-Projection is a wide-field imaging technique that is widely used in radio synthesis arrays. Processing the wide-field big data generated by the future Square Kilometre Array (SKA) will require significant updates to current methods to…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp.…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
In this paper we describe, implement, and test the performance of distributed memory simulations of quantum circuits on the MSU Laconia Top500 supercomputer. Using OpenMP and MPI hybrid parallelization, we first use a distributed…
Message Passing Interfaces (MPI) plays an important role in parallel computing. Many parallel applications are implemented as MPI programs. The existing methods of bug detection for MPI programs have the shortage of providing both input and…
Despite decades of research, creating accurate, robust, and efficient lattice Boltzmann methods (LBM) on non-uniform grids with seamless GPU acceleration remains challenging. This work introduces a novel strategy to address this challenge…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
We introduce a novel hybrid quantum-classical variational optimization method for unconstrained binary combinatorial optimization problems on gate-model quantum computers, integrating a custom variational ansatz, staged feedback-based dual…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
Manual parallelization of code remains a significant challenge due to the complexities of modern software systems and the widespread adoption of multi-core architectures. This paper introduces OMPar, an AI-driven tool designed to automate…
Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this…
A hybrid-parallel direct-numerical-simulation method with application to turbulent Taylor-Couette flow is presented. The Navier-Stokes equations are discretized in cylindrical coordinates with the spectral Fourier-Galerkin method in the…
Nonequispaced discrete Fourier transformation (NDFT) is widely applied in all aspects of computational science and engineering. The computational efficiency and accuracy of NDFT has always been a critical issue in hindering its…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
We propose novel techniques that exploit data and computation sharing to improve the performance of complex stateful parallel computations, like agent-based simulations. Parallel computations are translated into behavioral equations, a…