Related papers: CUBE2: A Parallel $N$-Body Simulation Code for Sca…
In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
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…
We present a hybrid numerical approach to simulate quantum many body problems on two spatial dimensional quantum lattice models via the non-Abelian ab initio version of the density matrix renormalization group method on state-of-the-art…
The increasing complexity and scale of cosmological N-body simulations, driven by astronomical surveys like Euclid, call for a paradigm shift towards more sustainable and energy-efficient high-performance computing (HPC). The rising energy…
Direct $N$-body simulations of star clusters are accurate but expensive, largely due to the numerous $\mathcal{O} (N^2)$ pairwise force calculations. To solve the post-million-body problem, it will be necessary to use approximate force…
We explore some of the effects that discreteness and two-body scattering may have on N-body simulations with ``realistic'' cosmological initial conditions. We use an identical subset of particles from the initial conditions for a $128^3$…
We have newly developed a Parallelized Particle-Particle Particle-tree code for Planet formation, PENTACLE, which is a parallelized hybrid $N$-body integrator executed on a CPU-based (super)computer. PENTACLE uses a 4th-order Hermite…
We present the public data release of the AbacusSummit cosmological $N$-body simulation suite, produced with the $\texttt{Abacus}$ $N$-body code on the Summit supercomputer of the Oak Ridge Leadership Computing Facility. $\texttt{Abacus}$…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
We study the computational complexity of the recently proposed nubot model of molecular-scale self-assembly. The model generalises asynchronous cellular automata to have non-local movement where large assemblies of molecules can be pushed…
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…
A new, momentum preserving fast Poisson solver for N-body systems sharing effective O(N) computational complexity, has been recently developed by Dehnen (2000, 2002). We have implemented the proposed algorithms in a Fortran-90 code, and…
A fast $N$-body code has been developed for simulating a stellar disk embedded in a live dark matter halo. In generating its Poisson solver, a self-consistent field (SCF) code which inherently possesses perfect scalability is incorporated…
Astrophysical direct $N$-body methods have been one of the first production algorithms to be implemented using NVIDIA's CUDA architecture. Now, almost seven years later, the GPU is the most used accelerator device in astronomy for…
Fast algorithms for the computation of $N$-body problems can be broadly classified into mesh-based interpolation methods, and hierarchical or multiresolution methods. To this last class belongs the well-known fast multipole method (FMM),…