Hardware implementation of the orbital function for quantum chemistry calculations

Authors:
Maciej Wielgosz;Ernest Jamro;Pawel Russek;Kazimierz Wiatr
Affiliations:
AGH University of Science and Technology, Krakow;AGH University of Science and Technology, Krakow;AGH University of Science and Technology, Krakow;AGH University of Science and Technology, Krakow
Venue:
ARC'10 Proceedings of the 6th international conference on Reconfigurable Computing: architectures, Tools and Applications
Year:
2010

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Abstract

This paper presents FPGA acceleration and implementation results of a hardware module for generating orbital function. The authors have implemented some of the computationally demanding part of the GPP quantum chemistry source code in FPGA. The orbital function core is composed of the authors’ customized floating-point hardware modules. These modules are scalable from single to double precision, capable of working at frequency ranging from 100 to 200 MHz. Besides hardware implementation, the design process also involved reformulation of the algorithm in order to adapt them to the platform profile. The computational procedure presented in this paper is part of an algorithm for generating exchange-correlation potential, and is also recognized as one of the most computationally intensive routines. This feature justifies the effort devoted to develop its hardware implementation.