Related papers: A Parallel Iterative Method for Computing Molecula…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
This paper revisits the design and optimization of parallel fast finite impulse response (FIR) filters using polyphase decomposition and iterated fast FIR algorithms (FFAs). Parallel FIR filtering enhances computational efficiency and…
In this paper, we derive a practical, general framework for creating adaptive iterative (linearization or splitting) algorithms to solve multi-physics problems. This means that, given an iterative method, we derive \textit{a posteriori}…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We present a method to parallelize the stochastic cutoff (SCO) method, which is a Monte-Carlo method for long-range interacting systems. After interactions are eliminated by the SCO method, we subdivide the lattice into non-interacting…
We present a new approach to parallelization of the first-order backward difference discretization (BDF1) of the time derivative in partial differential equations, such as the nonlinear heat and viscous Burgers equations. The time…
The present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O…
Diffusing wave spectroscopy (DWS) can be employed as an optical rheology tool with numerous applications for studying the structure, dynamics and linear viscoelastic properties of complex fluids, foams, glasses and gels. To carry out DWS…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Kudekar et al. proved that the belief-propagation (BP) performance for low-density parity check (LDPC) codes can be boosted up to the maximum-a-posteriori (MAP) performance by spatial coupling. In this paper, spatial coupling is applied to…
In this paper, we propose a parallel-in-time algorithm for approximately solving parabolic equations. In particular, we apply the $k$-step backward differentiation formula, and then develop an iterative solver by using the waveform…
A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene)…
We propose a linear time-difference-of-arrival (TDOA) measurement model to improve \textit{distributed} estimation performance for localized target tracking. We design distributed filters over sparse (possibly large-scale) communication…
The image quality of the new generation of earthbound Extremely Large Telescopes (ELTs) is heavily influenced by atmospheric turbulences. To compensate these optical distortions a technique called adaptive optics (AO) is used. Many AO…
Simulation of the monodomain equation, crucial for modeling the heart's electrical activity, faces scalability limits when traditional numerical methods only parallelize in space. To optimize the use of large multi-processor computers by…
Purpose: To develop a method for rapid sub-millimeter T1, T2, T2* and QSM mapping in a single scan using multi-contrast Learned Acquisition and Reconstruction Optimization (mcLARO). Methods: A pulse sequence was developed by interleaving…
Latent dynamical models are commonly used to learn the distribution of a latent dynamical process that represents a sequence of noisy data samples. However, producing samples from such models with high fidelity is challenging due to the…
Parallel tempering is a meta-algorithm for Markov Chain Monte Carlo that uses multiple chains to sample from tempered versions of the target distribution, enhancing mixing in multi-modal distributions that are challenging for traditional…
Harnessing parallelism in seemingly sequential models is a central challenge for modern machine learning. Several approaches have been proposed for evaluating sequential processes in parallel using iterative fixed-point methods, like…