Related papers: A fast multipole method for stellar dynamics
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or their complexes, are strongly influenced by protonation changes of their typically many titratable groups, which explains their pH sensitivity. In turn,…
The three most common methods, Ewald, fast multipole (FMM) and the particle-particle particle-mesh (PPPM), used to compute the interactions in many body Coulombic systems are compared for single and multi-processor machines. The Ewald…
We present a new parallel PM N-body code named PMFAST that is freely available to the public. PMFAST is based on a two-level mesh gravity solver where the gravitational forces are separated into long and short range components. The…
We have developed a symbolic algebra approach to automatically produce, verify, and optimize computer code for the Fast Multipole Method (FMM) operators. This approach allows for flexibility in choosing a basis set and kernel, and can…
Learning the physical simulation on large-scale meshes with flat Graph Neural Networks (GNNs) and stacking Message Passings (MPs) is challenging due to the scaling complexity w.r.t. the number of nodes and over-smoothing. There has been…
Mean-field games (MFGs) study the Nash equilibrium of systems with a continuum of interacting agents, which can be formulated as the fixed-point of optimal control problems. They provide a unified framework for a variety of applications,…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
The Multilevel Fast Multipole Algorithm (MLFMA) has known applications in scientific modeling in the fields of telecommunications, physics, mechanics, and chemistry. Accelerating calculation of far-field using GPUs and GPU clusters for…
This work introduces a kernel-independent, multilevel, adaptive algorithm for efficiently evaluating a discrete convolution kernel with a given source distribution. The method is based on linear algebraic tools such as low rank…
We present GOFMM (geometry-oblivious FMM), a novel method that creates a hierarchical low-rank approximation, "compression," of an arbitrary dense symmetric positive definite (SPD) matrix. For many applications, GOFMM enables an approximate…
The efficiency of reservoir simulation is important for automated history matching (AHM) and production optimization, etc. The fast marching marching method (FMM) has been used for efficient reservoir simulation. FMM can be regarded as a…
We present an algorithm to parallelize the inverse fast multipole method (IFMM), which is an approximate direct solver for dense linear systems. The parallel scheme is based on a greedy coloring algorithm, where two nodes in the hierarchy…
The validation, verification, and uncertainty quantification of computationally expensive theoretical models of quantum many-body systems require the construction of fast and accurate emulators. In this work, we develop emulators for…
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…
Calculating interactions or correlations between pairs of particles is typically the most time-consuming task in particle simulation or correlation analysis. Straightforward implementations using a double loop over particle pairs have…
(Abridged) We have developed a numerical software library for collisionless N-body simulations named "Phantom-GRAPE" which highly accelerates force calculations among particles by use of a new SIMD instruction set extension to the x86…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…
This work presents a multi-layered methodology for efficiently accelerating multimodal foundation models (MFMs). It combines hardware and software co-design of transformer blocks with an optimization pipeline that reduces computational and…
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…
We introduce a new code for cosmological simulations, PHoToNs, which has features on performing massive cosmological simulations on heterogeneous high performance Computer (HPC) and threads oriented programming. PHoToNs adopts a hybrid…