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

Density functionals at the level of the Generalized Gradient Approximation(GGA) and a plane-wave basis set are widely used today to perform ab initiomolecular dynamics (AIMD) simulations. Going up in the ladder of accuracy ofdensity functionals from GGA (2nd rung) to hybrid density functionals (4thrung) is much desired pertaining to the accuracy of the latter in describingstructure, dynamics, and energetics of molecular and condensed matter systems.On the other hand, hybrid density functional based AIMD simulations are abouttwo orders of magnitude slower than GGA based AIMD for systems containing ~100atoms using ~100 compute cores. Two methods, namely MTACE and s-MTACE, based ona multiple time step integrator and adaptively compressed exchange operatorformalism are able to provide a speed-up of about 7-9 in performing hybriddensity functional based AIMD. In this work, we report an implementation ofthese methods using a task-group based parallelization within the CPMD programpackage, with the intention to take advantage of the large number of computecores available on modern high-performance computing platforms. We present herethe boost in performance achieved through this algorithm. This work alsoidentifies the computational bottleneck in the s-MTACE method, and proposes away to overcome that.

Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density Functionals