The Kernel Polynomial Method (KPM) is a well-established scheme in quantum physics and quantum chemistry to determine the eigenvalue density and spectral properties of large sparse matrices. In this work we demonstrate the high optimization potential and feasibility of peta-scale heterogeneous CPU-GPU implementations of the KPM. At the node level we show that it is […]

October 22, 2014 by hgpu

We report on the design, verification and performance of mumax3, an open-source GPU-accelerated micromagnetic simulation program. This software solves the time- and space dependent magnetization evolution in nano- to micro scale magnets using a finite-difference discretization. Its high performance and low memory requirements allow for large-scale simulations to be performed in limited time and on […]

July 1, 2014 by hgpu

We perform a large-scale statistical analysis (> 2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently proposed ductile-to-brittle transition that occurs with increasing nanowire length [Wu et. al., Nano Lett., 12, 910-914 (2012)]. To facilitate a high-throughput simulation approach, we implement the second-moment approximation to […]

November 18, 2013 by hgpu

We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood formula: a Green-Kubo formula based on the velocity auto-correlation and an Einstein formula based on the mean square displacement. The code is fully implemented on graphics […]

July 2, 2013 by hgpu

In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is placed on the elucidation of correlated dynamics of a large ensemble of particles in the course of the […]

October 15, 2012 by hgpu

The interplay between quantum Hall states and Cooper pairs is usually hindered by the suppression of the superconducting state due to the strong magnetic fields needed to observe the quantum Hall effect. From this point of view graphene is special since it allows the creation of strong pseudo-magnetic fields due to strain. We show that […]

November 22, 2011 by hgpu

Numerical calculations with finite-difference time-domain (FDTD) on metallic nanostructures in a broad optical spectrum require an accurate approximation of the permittivity of dispersive materials. Here, we present the algorithms behind B-CALM (Belgium-California Light Machine), an open-source 3D-FDTD solver operating on Graphical Processing Units (GPU’s) with multi-pole dispersion models. Our modified architecture shows a reduction in […]

November 14, 2011 by hgpu

Combining several methods for contact free micro-manipulation of small particles such as cells or micro-organisms provides the advantages of each method in a single setup. Optical tweezers, which employ focused laser beams, offer very precise and selective handling of single particles. On the other hand, acoustic trapping with wavelengths of about 1 mm allows the […]

November 4, 2011 by hgpu

Scattering maps from strained or disordered nanostructures around a Bragg reflection can be either computed quickly using approximations and a (fast) Fourier transform or obtained using individual atomic positions. In this article, it is shown that it is possible to compute up to 4*10^10 reflections*atoms*s^-1 using a single graphics card, and the manner in which […]

November 1, 2011 by hgpu

Optical measurements based on laser light scattering by nanostructures provide fast and contactless measurement of the surface of nanostructures for defects. In this paper, a novel in-process measurement method based on coherent laser light scattering by sub-100-nm structures is presented. It is shown that nanostructure defects can be identified by their unique scattering pattern. This […]

August 9, 2011 by hgpu

The essence of high performance computing (HPC) in the field of computation nanotechnology and problems encountered by HPC arrangement in applying HPC to nano-enabled calculations have been presented in the paper. A proposal to optimize computations in an HPC setup has been formulated to make nanotechnology computations more effective and realistic on a CUDA based […]

August 2, 2011 by hgpu

The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison to central processing units as the transverse dimension of the ribbon grows. The recursive Green’s function algorithm is employed and implementation […]

July 27, 2011 by hgpu