Related papers: Implementation of relativistic coupled cluster the…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
Sustaining a large fraction of single GPU performance in parallel computations is considered to be the major problem of GPU-based clusters. In this article, this topic is addressed in the context of a lattice Boltzmann flow solver that is…
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…
Reduction operations are extensively employed in many computational problems. A reduction consists of, given a finite set of numeric elements, combining into a single value all elements in that set, using for this a combiner function. A…
Computing power that used to be available only in supercomputers decades ago especially their parallelism is currently available in standard personal computer CPUs even in CPUs for mobile telephones. We show how to effectively utilize the…
As multicore systems continue to gain ground in the High Performance Computing world, linear algebra algorithms have to be reformulated or new algorithms have to be developed in order to take advantage of the architectural features on these…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Numerical investigation of compressible flows faces two main challenges. In order to accurately describe the flow characteristics, high-resolution nonlinear numerical schemes are needed to capture discontinuities and resolve wide…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Discovering causal relationships from data is the ultimate goal of many research areas. Constraint based causal exploration algorithms, such as PC, FCI, RFCI, PC-simple, IDA and Joint-IDA have achieved significant progress and have many…
We present new algorithms for the parallelization of Eulerian-Lagrangian interaction operations in the immersed boundary method. Our algorithms rely on two well-studied parallel primitives: key-value sort and segmented reduce. The use of…
The modern trend in High-Performance Computing (HPC) involves the use of accelerators such as Graphics Processing Units (GPUs) alongside Central Processing Units (CPUs) to speed up numerical operations in various applications. Leading…
Massively-parallel, distributed-memory algorithms for the Lagrangian particle hydrodynamic method [R. Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J. Comput. Phys., 362 (2018), 1-19] have been…
In this paper, we aim to introduce a new perspective when comparing highly parallelized algorithms on GPU: the energy consumption of the GPU. We give an analysis of the performance of linear algebra operations, including addition of…
We describe how long-term solar system orbit integration could be implemented on a parallel computer. The interesting feature of our algorithm is that each processor is assigned not to a planet or a pair of planets but to a time-interval.…
High-level applications, such as machine learning, are evolving from simple models based on multilayer perceptrons for simple image recognition to much deeper and more complex neural networks for self-driving vehicle control systems.The…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
Modern graphics computing units (GPUs) are designed and optimized to perform highly parallel numerical calculations. This parallelism has enabled (and promises) significant advantages, both in terms of energy performance and calculation. In…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…