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submitted on 13.03.2020 and posted on 13.03.2020by Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong
We present the first application of field programmable gate arrays (FPGAs) as new, customizable hardware architectures that can be harnessed for the fast and energy-efficient calculation of quantum dynamics simulations of large chemical/material systems. Instead of tailoring the software to fixed hardware (which is the typical case for writing quantum chemistry code for CPUs/GPUs), FPGAs allow us to directly customize the underlying hardware - even at the level of specific electrical signals in the circuit - to give a truly optimized computational performance for complex quantum dynamics calculations. By offloading the most intensive and repetitive calculations onto an FPGA, we show that the computational performance of our hardware implementation for real-time electron dynamics calculations can even exceed that of optimized commercial mathematical libraries running on high-performance GPUs. In addition to this impressive computational speedup, we show that FPGAs are immensely energy-efficient and consume 4 times less energy than modern GPU or CPU architectures. These energy savings are a practical and important metric for supercomputing centers (several of which exceed over $1 million in power costs alone), as exascale computing capabilities become more widespread and commonplace. Taken together, the implementation techniques and performance metrics of our study demonstrate that FPGAs could play a promising role in upcoming quantum chemistry and materials science applications, particularly for the acceleration and energy-efficient execution of quantum dynamics calculations.