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We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…
This work presents a GPU thread mapping approach that allows doing fast parallel stencil-like computations on discrete fractals using their compact representation. The intuition behind is to employ two GPU tensor-core accelerated thread…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
The aim of this work is to efficiently and robustly solve the statistical inverse problem related to the identification of the elastic properties at both macroscopic and mesoscopic scales of heterogeneous anisotropic materials with a…
Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these…
With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of…
In many Multimedia content analytics frameworks feature likelihood maps represented as histograms play a critical role in the overall algorithm. Integral histograms provide an efficient computational framework for extracting multi-scale…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
The design of embedded systems is a complex activity that involves a lot of decisions. With high performance demands of present day usage scenarios and software, they often involve energy hungry state-of-the-art computing units. While…
Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware…
The microstructure of metals and foams can be effectively modelled with anisotropic power diagrams (APDs), which provide control over the shape of individual grains. One major obstacle to the wider adoption of APDs is the computational cost…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
Finite element schemes based on discontinuous Galerkin methods possess features amenable to massively parallel computing accelerated with general purpose graphics processing units (GPUs). However, the computational performance of such…
Strong gravitational lensing is a powerful probe of cosmology and the dark matter distribution. Efficient lensing software is already a necessity to fully use its potential and the performance demands will only increase with the upcoming…
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Hydrodynamics calculations have been successfully used in studies of the bulk properties of the Quark-Gluon Plasma, particularly of elliptic flow and shear viscosity. However, there are areas (for instance event-by-event simulations for…
This paper describes a 2D and 3D simulation engine that quantitatively models the statics, dynamics, and non-linear deformation of heterogeneous soft bodies in a computationally efficient manner. There is a large body of work simulating…
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…