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Title: Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Abstract

We present the first application of field programmable gate arrays (FPGAs) as new, customizable hardware architectures for carrying out fast and energy-efficient 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 central processing units (CPUs) and graphics processing units (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 quantum dynamics calculations. By offloading the most intensive and repetitive calculations onto an FPGA, we show that the computational performance of our 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 (many 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 promisingmore » role in upcoming quantum chemistry and materials science applications, particularly for the acceleration and energy-efficient execution of quantum dynamics calculations.« less

Authors:
 [1];  [1];  [1]; ORCiD logo [2];  [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of California, Riverside, CA (United States)
  2. Univ. Nacional de Córdoba, Córdoba (Argentina). Inst. de Investigaciones en Fisicoquı́mica de Córdoba (INFIQC), UNC−CONICET
Publication Date:
Research Org.:
Univ. of California, Riverside, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1596516
Grant/Contract Number:  
FE0030582
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 15; Journal Issue: 5; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Elements; circuits; Hamiltonians; two dimensional materials; chemical calculations

Citation Formats

Rodrı́guez-Borbón, José M., Kalantar, Amin, Yamijala, Sharma S. R. K. C., Oviedo, M. Belén, Najjar, Walid, and Wong, Bryan M. Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations. United States: N. p., 2020. Web. doi:10.1021/acs.jctc.9b01284.
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Rodrı́guez-Borbón, José M., Kalantar, Amin, Yamijala, Sharma S. R. K. C., Oviedo, M. Belén, Najjar, Walid, & Wong, Bryan M. Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations. United States. https://doi.org/10.1021/acs.jctc.9b01284
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Rodrı́guez-Borbón, José M., Kalantar, Amin, Yamijala, Sharma S. R. K. C., Oviedo, M. Belén, Najjar, Walid, and Wong, Bryan M. Fri . "Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations". United States. https://doi.org/10.1021/acs.jctc.9b01284. https://www.osti.gov/servlets/purl/1596516.
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@article{osti_1596516,
title = {Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations},
author = {Rodrı́guez-Borbón, José M. and Kalantar, Amin and Yamijala, Sharma S. R. K. C. and Oviedo, M. Belén and Najjar, Walid and Wong, Bryan M.},
abstractNote = {We present the first application of field programmable gate arrays (FPGAs) as new, customizable hardware architectures for carrying out fast and energy-efficient 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 central processing units (CPUs) and graphics processing units (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 quantum dynamics calculations. By offloading the most intensive and repetitive calculations onto an FPGA, we show that the computational performance of our 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 (many 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.},
doi = {10.1021/acs.jctc.9b01284},
journal = {Journal of Chemical Theory and Computation},
number = 5,
volume = 15,
place = {United States},
year = {Fri Mar 27 00:00:00 EDT 2020},
month = {Fri Mar 27 00:00:00 EDT 2020}
}
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https://doi.org/10.1021/acs.jctc.9b01284
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