Latency-Optimized Parallelization of the FMM Near-Field Computations

Kabadshow, Ivo; Lang, Bruno

doi:10.1007/978-3-540-72584-8_95

Cited by 1 publication

(1 citation statement)

References 9 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is an approximate method that reduces the complexity of evaluating equation ( 4) by using a multipole expansion to approximate the farfield effect from several charges into a single term. Our implementation is based on the FMM library [73]. This library is designed to calculate the interaction between point charges, therefore, we have to assume that the density in the grid corresponds to an array of point charges and then calculate a correction for the interaction between neighbouring points [74].…”

Section: Parallelization Of the Poisson Solvermentioning

confidence: 99%

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

Andrade¹,

Alberdi-Rodríguez²,

Strubbe³

et al. 2012

J. Phys.: Condens. Matter

248

264

View full text Add to dashboard Cite

Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this article we present the ongoing efforts for the parallelisation of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has a great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs).For harvesting the potential of conventional supercomputers, the main strategy is a multilevel parallelisation scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states * xavier@tddft.org 60 provides the required level of data-parallelism and that this strategy is also applicable for code-optimisation on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice to study the excited states of large molecular systems in modern parallel architectures.

show abstract

Section: Parallelization Of the Poisson Solvermentioning

confidence: 99%