Related papers: Effects of Easy Hybrid Parallelization with CUDA f…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
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…
In recent years the more and more powerful GPU's available on the PC market have attracted attention as a cost effective solution for parallel (SIMD) computing. CUDA is a solid evidence of the attention that the major companies are devoting…
We present recent developments in the parallelization scheme of ECHO-3DHPC, an efficient astrophysical code used in the modelling of relativistic plasmas. With the help of the Intel Software Development Tools, like Fortran compiler and…
The study deals with the parallelization of 2D and 3D finite element based Navier-Stokes codes using direct solvers. Development of sparse direct solvers using multifrontal solvers has significantly reduced the computational time of direct…
We present our experience with the modernization on the GR-MHD code BHAC, aimed at improving its novel hybrid (MPI+OpenMP) parallelization scheme. In doing so, we showcase the use of performance profiling tools usable on x86 (Intel-based)…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
Neural network training entails heavy computation with obvious bottlenecks. The Compute Unified Device Architecture (CUDA) programming model allows us to accelerate computation by passing the processing workload from the CPU to the graphics…
We investigate applicability of GPU to DEM. NVIDIA's code obtained superior performance than CPU in computational time. A model of contact forces in NVIDIA's code is too simple for practical use. We modify this model by replacing it with…
Large-number arithmetic, widely used in scientific computing and cryptography, has seen limited adoption of single instruction, multiple data (SIMD) parallelism on modern CPUs due to the inherent dependencies in traditional algorithms. We…
We investigate GPU-based parallelization of Iterative-Deepening A* (IDA*). We show that straightforward thread-based parallelization techniques which were previously proposed for massively parallel SIMD processors perform poorly due to warp…
We present an assignment for a full Parallel Computing course. Since 2017/2018, we have proposed a different problem each academic year to illustrate various methodologies for approaching the same computational problem using different…
Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic…
Elliptic curve cryptography (ECC) has emerged as the dominant public-key protocol, with NIST standardizing parameters for binary field GF(2^m) ECC systems. This work presents a hardware implementation of a Hybrid Multiplication technique…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Analysis of processing time and similarity of images generated between CPU and GPU architectures and sequential and parallel programming. For image processing a computer with AMD FX-8350 processor and an Nvidia GTX 960 Maxwell GPU was used,…
Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…
Starting from a high-level problem description in terms of partial differential equations using abstract tensor notation, the Chemora framework discretizes, optimizes, and generates complete high performance codes for a wide range of…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…