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Scenario-based stochastic optimal control problems suffer from the curse of dimensionality as they can easily grow to six and seven figure sizes. First-order methods are suitable as they can deal with such large-scale problems, but may fail…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
Several NP-hard problems are solved exactly using exponential-time branching strategies, whether it be branch-and-bound algorithms, or bounded search trees in fixed-parameter algorithms. The number of tractable instances that can be handled…
In this paper, we describe the implementation and performance of GreeM, a massively parallel TreePM code for large-scale cosmological N-body simulations. GreeM uses a recursive multi-section algorithm for domain decomposition. The size of…
The Simplex tableau has been broadly used and investigated in the industry and academia. With the advent of the big data era, ever larger problems are posed to be solved in ever larger machines whose architecture type did not exist in the…
The increasing number of processing elements and decreas- ing memory to core ratio in modern high-performance platforms makes efficient strong scaling a key requirement for numerical algorithms. In order to achieve efficient scalability on…
Micro-macro models provide a powerful tool to study the relationship between microscale mechanisms and emergent macroscopic behavior. However, the detailed microscopic modeling may require tracking and evolving a high-dimensional…
A new class of parallel algorithms is introduced that can achieve a complexity of O(n^3/2) with respect to the interprocessor communication, in the exact computation of systems with pairwise mutual interactions of all elements. Hitherto,…
We present a novel, highly efficient algorithm to parallelize O(N^2) direct summation method for N-body problems with individual timesteps on distributed-memory parallel machines such as Beowulf clusters. Previously known algorithms, in…
Markov Chain Monte Carlo methods are algorithms used to sample probability distributions, commonly used to sample the Boltzmann distribution of physical/chemical models (e.g., protein folding, Ising model, etc.). This allows us to study…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
High-performance numerical methods are essential not only for advancing quantum many-body physics but also for enabling integration with emerging quantum computing platforms. We present a scalable and general-purpose parallel algorithm for…
We propose COSMA: a parallel matrix-matrix multiplication algorithm that is near communication-optimal for all combinations of matrix dimensions, processor counts, and memory sizes. The key idea behind COSMA is to derive an optimal (up to a…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Gyrokinetic codes in plasma physics need outstanding computational resources to solve increasingly complex problems, requiring the effective exploitation of cutting-edge HPC architectures. This paper focuses on the enabling of ORB5, a…
The numerical simulations of massive collisional stellar systems, such as globular clusters (GCs), are very time-consuming. Until now, only a few realistic million-body simulations of GCs with a small fraction of binaries (5%) have been…
Recently, task-based programming models have emerged as a prominent alternative among shared-memory parallel programming paradigms. Inherently asynchronous, these models provide native support for dynamic load balancing and incorporate data…
The gravitational $N$-body problem, which is fundamentally important in astrophysics to predict the motion of $N$ celestial bodies under the mutual gravity of each other, is usually solved numerically because there is no known general…
Microkinetic models are key for evaluating industrial processes' efficiency and chemicals' environmental impact. Manual construction of these models is difficult and time-consuming, prompting a shift to automated methods. This study…
Hybrid computational architectures based on the joint power of Central Processing Units and Graphic Processing Units (GPUs) are becoming popular and powerful hardware tools for a wide range of simulations in biology, chemistry, engineering,…