Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory

Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using orbital-free DFT for subsequent Kohn-Sham DFT molecular dynami...

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Bibliographic Details
Main Authors: Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao, Kaili Jiang, Tobias Dornheim, Michele Pavanello, Attila Cangi
Format: Article
Language:English
Published: American Physical Society 2022-10-01
Series:Physical Review Research
Online Access:http://doi.org/10.1103/PhysRevResearch.4.043033

Internet

http://doi.org/10.1103/PhysRevResearch.4.043033

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