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• W3204376621 endingPage "6192" @default.
• W3204376621 startingPage "6180" @default.
• W3204376621 abstract "Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics." @default.
• W3204376621 created "2021-10-11" @default.
• W3204376621 creator A5003874504 @default.
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• W3204376621 creator A5068851533 @default.
• W3204376621 creator A5081056746 @default.
• W3204376621 creator A5082049238 @default.
• W3204376621 date "2021-10-01" @default.
• W3204376621 modified "2023-10-03" @default.
• W3204376621 title "Quantum-Based Molecular Dynamics Simulations Using Tensor Cores" @default.
• W3204376621 cites W1967882612 @default.
• W3204376621 cites W1968166922 @default.
• W3204376621 cites W1969218756 @default.
• W3204376621 cites W1973899958 @default.
• W3204376621 cites W1974974739 @default.
• W3204376621 cites W1978298420 @default.
• W3204376621 cites W1981972425 @default.
• W3204376621 cites W1983702457 @default.
• W3204376621 cites W1987945509 @default.
• W3204376621 cites W1994838451 @default.
• W3204376621 cites W1994972108 @default.
• W3204376621 cites W1995057550 @default.
• W3204376621 cites W1997497721 @default.
• W3204376621 cites W1997906157 @default.
• W3204376621 cites W2000413114 @default.
• W3204376621 cites W2013807069 @default.
• W3204376621 cites W2020476318 @default.
• W3204376621 cites W2022696619 @default.
• W3204376621 cites W2023270232 @default.
• W3204376621 cites W2027353946 @default.
• W3204376621 cites W2027400570 @default.
• W3204376621 cites W2027578254 @default.
• W3204376621 cites W2029130189 @default.
• W3204376621 cites W2030976617 @default.
• W3204376621 cites W2032084435 @default.
• W3204376621 cites W2032588197 @default.
• W3204376621 cites W2036825614 @default.
• W3204376621 cites W2045462595 @default.
• W3204376621 cites W2046001409 @default.
• W3204376621 cites W2048946954 @default.
• W3204376621 cites W2049043881 @default.
• W3204376621 cites W2049536801 @default.
• W3204376621 cites W2051022330 @default.
• W3204376621 cites W2052289030 @default.
• W3204376621 cites W2060410316 @default.
• W3204376621 cites W2061806005 @default.
• W3204376621 cites W2062320396 @default.
• W3204376621 cites W2062812162 @default.
• W3204376621 cites W2065742525 @default.
• W3204376621 cites W2065963893 @default.
• W3204376621 cites W2071312077 @default.
• W3204376621 cites W2073164239 @default.
• W3204376621 cites W2073773252 @default.
• W3204376621 cites W2074142368 @default.
• W3204376621 cites W2074974429 @default.
• W3204376621 cites W2076964942 @default.
• W3204376621 cites W2079228930 @default.
• W3204376621 cites W2080053067 @default.
• W3204376621 cites W2083164919 @default.
• W3204376621 cites W2083348100 @default.
• W3204376621 cites W2085894510 @default.
• W3204376621 cites W2087609676 @default.
• W3204376621 cites W2088624536 @default.
• W3204376621 cites W2090161501 @default.
• W3204376621 cites W2090880670 @default.
• W3204376621 cites W2098432400 @default.
• W3204376621 cites W2103546998 @default.
• W3204376621 cites W2107278155 @default.
• W3204376621 cites W2114218587 @default.
• W3204376621 cites W2133417865 @default.
• W3204376621 cites W2151752974 @default.
• W3204376621 cites W2155417823 @default.
• W3204376621 cites W2164301707 @default.
• W3204376621 cites W2165787742 @default.
• W3204376621 cites W2230728100 @default.
• W3204376621 cites W2290312057 @default.
• W3204376621 cites W2323178299 @default.
• W3204376621 cites W2372530928 @default.
• W3204376621 cites W2464758283 @default.
• W3204376621 cites W2529866845 @default.
• W3204376621 cites W2601536948 @default.
• W3204376621 cites W2620161193 @default.
• W3204376621 cites W2783525259 @default.
• W3204376621 cites W2887092515 @default.
• W3204376621 cites W2946782283 @default.
• W3204376621 cites W2950119333 @default.
• W3204376621 cites W2963649064 @default.
• W3204376621 cites W2964116922 @default.
• W3204376621 cites W2972434175 @default.
• W3204376621 cites W2972744460 @default.
• W3204376621 cites W2983971024 @default.
• W3204376621 cites W3005892601 @default.
• W3204376621 cites W3010690049 @default.
• W3204376621 cites W3013002235 @default.
• W3204376621 cites W3016156025 @default.
• W3204376621 cites W3021029305 @default.

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