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

Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev.Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functionaltheory (DFT) using a DFT+U correction based on the Hubbard model. This combinedXL-BOMD and DFT+U approach allows efficient Born-Oppenheimer molecular dynamicssimulations with orbital-dependent corrections beyond regular Kohn-Sham densityfunctional theory. The extended Lagrangian formulation eliminates the need forthe iterative self-consistent-field optimization of the electronic ground stateprior to the force evaluations, which is required in regular directBorn-Oppenheimer molecular dynamics simulations. This method provides accurateand stable molecular trajectories, while reducing the computational cost pertime step. The combined XL-BOMD and DFT+U approach is demonstrated withmolecular dynamics simulations of a nitromethane molecular liquid and a systemof solid nuclear fuel, UO$_2$, using self-consistent-charge density functionalbased tight-binding theory.

Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U