English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Tensor cores, along with tensor processing units, represent a new form ofhardware acceleration specifically designed for deep neural networkcalculations in artificial intelligence applications. Tensor cores provideextraordinary computational speed and energy efficiency, but with the caveatthat they were designed for tensor contractions (matrix-matrix multiplications)using only low-precision floating point operations. In spite of this, wedemonstrate how tensor cores can be applied with high efficiency to thechallenging and numerically sensitive problem of quantum-based Born-Oppenheimermolecular dynamics, which requires highly accurate electronic structureoptimizations and conservative force evaluations. The interatomic forces arecalculated on-the-fly from an electronic structure that is obtained from ageneralized deep neural network, where the computational structure naturallytakes advantage of the exceptional processing power of the tensor cores andallows for high performance in excess of 100 Tflops on the tensor cores of asingle Nvidia A100 GPU. Stable molecular dynamics trajectories are generatedusing the framework of extended Lagrangian Born-Oppenheimer molecular dynamics,which combines computational efficiency with long-term stability, even whenusing approximate charge relaxations and force evaluations that are limited inaccuracy by the numerically noisy conditions caused by the low precision tensorcore floating-point operations. A canonical ensemble simulation scheme is alsopresented, where the additional numerical noise in the calculated forces isabsorbed into a Langevin-like dynamics.

Quantum-based Molecular Dynamics Simulations Using Tensor Cores