Performance Acceleration of Kernel Polynomial Method Applying Graphics Processing Units

TL;DR

This paper demonstrates how implementing the Kernel Polynomial Method on GPUs significantly accelerates quantum system simulations by enabling parallel recursive calculations, outperforming CPU-based approaches in speed and efficiency.

Contribution

It introduces a GPU-based parallel implementation of KPM, overcoming previous recursive calculation limitations and enhancing simulation performance.

Findings

GPU implementation achieves higher speed than CPU

Parallel recursive calculations improve efficiency

Significant reduction in overall simulation time

Abstract

The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a cluster computer or a supercomputer due to the fine-gain recursive calculations. This paper proposes an implementation of the KPM on the recent graphics processing units (GPU) where the recursive calculations are able to be parallelized in the massively parallel environment. This paper also illustrates performance evaluations regarding the cases when the actual simulation parameters are applied, the one for increased intensive calculations and the one for increased amount of memory usage. Finally, it concludes that the performance on GPU promises very high performance compared to the one on CPU and reduces the overall simulation time.