HEART2010 CDROM proceedings

Implementation results of the exchange-correlation module are presented in this paper. The authors have ported a computationally intensive part of quantum chemistry code to FPGA, which involved a substantial modification of its structure so that it matches the platform’s profile. Additionally, a set of the authors’ customized modules for floating operations has been created along with software procedures handling FPGA-GPP intercommunication. Furthermore, several tests have been conducted to determine the speed-up achieved. Some more advanced computational cases have also been investigated to examine the module’s performance increase with the number of atomic orbitals. The tests conducted for the orbital module revealed a significantly raised acceleration for higher atomic shells. This work also contains implementation results of the S matrix generation module, which are promising since the presented logic allows calculations to be conducted for 16 points simultaneously.