Mostrar el registro sencillo del ítem
dc.contributor.author
Rodríguez-Borbón, José M.
dc.contributor.author
Kalantar, Amin
dc.contributor.author
Yamijala, Sharma S. R. K. C.
dc.contributor.author
Oviedo, María Belén
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Najjar, Walid
dc.contributor.author
Wong, Bryan M.
dc.date.available
2021-09-28T19:14:54Z
dc.date.issued
2020-04
dc.identifier.citation
Rodríguez-Borbón, José M.; Kalantar, Amin; Yamijala, Sharma S. R. K. C.; Oviedo, María Belén; Najjar, Walid; et al.; Field programmable gate arrays for enhancing the speed and energy efficiency of quantum dynamics simulations; American Chemical Society; Journal of Chemical Theory and Computation; 16; 4; 4-2020; 2085-2098
dc.identifier.issn
1549-9618
dc.identifier.uri
http://hdl.handle.net/11336/141760
dc.description.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 promising role in upcoming quantum chemistry and materials science applications, particularly for the acceleration and energy-efficient execution of quantum dynamics calculations.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights
Atribución-NoComercial-CompartirIgual 2.5 Argentina (CC BY-NC-SA 2.5 AR)
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
FPGA
dc.subject
RT-TDDFTB
dc.subject
GPU
dc.subject.classification
Otras Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Field programmable gate arrays for enhancing the speed and energy efficiency of quantum dynamics simulations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-06T16:43:40Z
dc.identifier.eissn
1549-9626
dc.journal.volume
16
dc.journal.number
4
dc.journal.pagination
2085-2098
dc.journal.pais
Estados Unidos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.description.fil
Fil: Rodríguez-Borbón, José M.. University Of California Riverside; Estados Unidos
dc.description.fil
Fil: Kalantar, Amin. University Of California Riverside; Estados Unidos
dc.description.fil
Fil: Yamijala, Sharma S. R. K. C.. University Of California Riverside; Estados Unidos
dc.description.fil
Fil: Oviedo, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina. Universidad Nacional de Córdoba. Facultad de Cs.químicas. Departamento de Química Teórica y Computacional; Argentina
dc.description.fil
Fil: Najjar, Walid. University Of California Riverside; Estados Unidos
dc.description.fil
Fil: Wong, Bryan M.. University Of California Riverside; Estados Unidos
dc.journal.title
Journal of Chemical Theory and Computation
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jctc.9b01284
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jctc.9b01284
Archivos asociados