Related papers: Quantum Chemistry for Solvated Molecules on Graphi…
Betweenness centrality (BC) is an important graph analytical application for large-scale graphs. While there are many efforts for parallelizing betweenness centrality algorithms on multi-core CPUs and many-core GPUs, in this work, we…
We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…
Correlation Plenoptic Imaging (CPI) is a novel technological imaging modality enabling to overcome drawbacks of standard plenoptic devices, while preserving their advantages. However, a major challenge in view of real-time application of…
General purpose computing on graphic processing units (GPU) is a potential method of speeding up scientific computation with low cost and high energy efficiency. We experimented with the particle physics simulation toolkit Geant4 used at…
This work presents and evaluates a novel input parameterization method which improves the tractability of model predictive control (MPC) for high degree of freedom (DoF) robots. Experimental results demonstrate that by parameterizing the…
This paper describes the main features of a pioneering unsteady solver for simulating ideal two-fluid plasmas on unstructured grids, taking profit of GPGPU (General-purpose computing on graphics processing units). The code, which has been…
Hybrid quantum-HPC algorithms advance research by delegating complex tasks to quantum processors and using HPC systems to orchestrate workflows and complementary computations. Sample-based quantum diagonalization (SQD) is a hybrid…
Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computational cost and steep scaling with system size. We present a…
We present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
Recent years have witnessed a rapid advancement in GPU technology, establishing it as a formidable high-performance parallel computing technology with superior floating-point computational capabilities compared to traditional CPUs. This…
COVID-19 has shown the importance of having a fast response against pandemics. Finding a novel drug is a very long and complex procedure, and it is possible to accelerate the preliminary phases by using computer simulations. In particular,…
Particle-In-Cell (PIC) methods are frequently used for kinetic, high-fidelity simulations of plasmas. Implicit formulations of PIC algorithms feature strong conservation properties, up to numerical round-off errors, and are not subject to…
Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering…
We present computational performance comparisons of gas-solid simulations performed on current CPU and GPU architectures using MFiX Exa, a CFD-DEM solver that leverages hybrid CPU+GPU parallelism. A representative fluidized bed simulation…
The quantum stabilizer formalism became foundational for understanding error correction soon after the realization of the first useful quantum error correction codes. Stabilizers provide a way to describe sets of quantum states which are…
As in various fields like scientific research and industrial application, the computation time optimization is becoming a task that is of increasing importance because of its highly parallel architecture. The graphics processing unit is…
The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…
In the realm of unsupervised learning, Bayesian nonparametric mixture models, exemplified by the Dirichlet Process Mixture Model (DPMM), provide a principled approach for adapting the complexity of the model to the data. Such models are…
Within the scope of reacting flow simulations, the real-time direct integration (DI) of stiff ordinary differential equations (ODE) for the computation of chemical kinetics stands as the primary demand on computational resources. Meanwhile,…