Related papers: Graphics processing units accelerated semiclassica…
Hybrid computational architectures based on the joint power of Central Processing Units and Graphic Processing Units (GPUs) are becoming popular and powerful hardware tools for a wide range of simulations in biology, chemistry, engineering,…
One of application that needs high performance computing resources is molecular d ynamic. There is some software available that perform molecular dynamic, one of these is a well known GROMACS. Our previous experiment simulating molecular…
The $\mathcal{F}$-statistic is a detection statistic used widely in searches for continuous gravitational waves with terrestrial, long-baseline interferometers. A new implementation of the $\mathcal{F}$-statistic is presented which…
The conductor-like polarization model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in chemical simulations. However, its application in quantum mechanical calculations of large-scale…
The realized stochastic volatility (RSV) model that utilizes the realized volatility as additional information has been proposed to infer volatility of financial time series. We consider the Bayesian inference of the RSV model by the Hybrid…
The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…
Detailed analysis of efficiency and pollutant emission characteristics of practical turbulent combustion devices using complex combustion kinetics often depend on the interactions between the combustion chemistry involving both gasses…
Due to the very long timescales involved (us-s), theoretical modeling of fundamental biological processes including folding, misfolding, and mechanical unraveling of biomolecules, under physiologically relevant conditions, is challenging…
Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…
This paper presents a Graphics Processing Units (GPUs) acceleration method of an iterative scheme for gas-kinetic model equations. Unlike the previous GPU parallelization of explicit kinetic schemes, this work features a fast converging…
We present implementations of a fourth-order symplectic integrator on graphic processing units for three $N$-body models with long-range interactions of general interest: the Hamiltonian Mean Field, Ring and two-dimensional self-gravitating…
Emulating computationally intensive scientific simulations is crucial for enabling uncertainty quantification, optimization, and informed decision-making at scale. Gaussian Processes (GPs) offer a flexible and data-efficient foundation for…
In recent years graphical processing units (GPUs) have become a powerful tool in scientific computing. Their potential to speed up highly parallel applications brings the power of high performance computing to a wider range of users.…
The Mixed Quantum-Classical Initial Value Representation (MQC-IVR) is a recently introduced approximate semiclassical (SC) method for the calculation of real-time quantum correlation functions. MQC-IVR employs a modified Filinov filtration…
We implemented the pressure-implicit with splitting of operators (PISO) and semi-implicit method for pressure-linked equations (SIMPLE) solvers of the Navier-Stokes equations on Fermi-class graphics processing units (GPUs) using the CUDA…
Graphical processing units (GPUs) promise to revolutionize scientific computing in the near future. Already, they allow almost real-time integration of simplified numerical models of cardiac tissue dynamics. However, the integration methods…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
The Image Source Method (ISM) is one of the most employed techniques to calculate acoustic Room Impulse Responses (RIRs), however, its computational complexity grows fast with the reverberation time of the room and its computation time can…
The widespread adoption of on-board volumetric imaging in cancer radiotherapy has stimulated research efforts to develop online adaptive radiotherapy techniques to handle the inter-fraction variation of the patient's geometry. Such efforts…
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…