Related papers: GPU-accelerated large-scale quantum molecular dyna…
We discuss the advantages of parallelization by multithreading on graphics processing units (GPUs) for parallel tempering Monte Carlo computer simulations of an exemplified bead-spring model for homopolymers. Since the sampling of a large…
We present teraflop-scale calculations of biomolecular electrostatics enabled by the combination of algorithmic and hardware acceleration. The algorithmic acceleration is achieved with the fast multipole method (FMM) in conjunction with a…
Graphics Processing Units (GPUs) are now powerful and flexible systems adapted and used for other purposes than graphics calculations (General Purpose computation on GPU -- GPGPU). We present here a prototype to be integrated into…
We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism…
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…
This dissertation presents the design, implementation and evaluation of GPU-accelerated simulation frameworks for Evolutionary Spatial Cyclic Games (ESCGs), a class of agent-based models used to study ecological and evolutionary dynamics.…
We discuss the efficiency of parallelization on graphical processing units (GPUs) for the simulation of the one dimensional Potts model with long range interactions via parallel tempering. We investigate the behaviour of some thermodynamic…
Graphics Processing Units (GPUs) are specialized accelerators in data centers and high-performance computing (HPC) systems, enabling the fast execution of compute-intensive applications, such as Convolutional Neural Networks (CNNs).…
The reliability of cardiovascular computational models depends on the accurate solution of the hemodynamics, the realistic characterization of the hyperelastic and electric properties of the tissues along with the correct description of…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
We propose Scalable Quantum Molecular Generation (SQMG), a variational quantum-circuit for sampling molecular graphs using chemical priors on atoms and bonds. SQMG assigns a fixed 3-qubit register to each heavy atom and reuses a single…
We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state sytems. By exploiting conservation of crystal momentum in the one- and two-electron…
Simulations of standard 1D and 2D quantum walks have been performed within Quantum Computer Simulator (QCS system) environment and with the use of GPU supported by CUDA technology. In particular, simulations of quantum walks may be seen as…
Relativistic fluid dynamics is a major component in dynamical simulations of the quark-gluon plasma created in relativistic heavy-ion collisions. Simulations of the full three-dimensional dissipative dynamics of the quark-gluon plasma with…
We describe the use of Graphics Processing Units (GPUs) for speeding up the code NBODY6 which is widely used for direct $N$-body simulations. Over the years, the $N^2$ nature of the direct force calculation has proved a barrier for…
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…
A numerical method for simulation of bubble dynamics in three-dimensional potential flows is presented. The approach is based on the boundary element method for the Laplace equation accelerated via the fast multipole method implemented on a…
Tensor Processing Units (TPUs) are specialized hardware accelerators developed by Google to support large-scale machine-learning tasks, but they can also be leveraged to accelerate and scale other linear-algebra-intensive computations. In…
Matrix multiplication is a fundamental operation in both training of neural networks and inference. To accelerate matrix multiplication, Graphical Processing Units (GPUs) provide it implemented in hardware. Due to the increased throughput…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…