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- W3098964018 abstract "Today, ab initio molecular dynamics (AIMD) relies on the locality of one-electron density matrices to achieve linear growth of computation time with the system size, crucial in large-scale simulations. While Kohn-Sham orbitals strictly localized within predefined radii can offer substantial computational advantages over density matrices, such compact orbitals are not used in AIMD because a compact representation of the electronic ground state is difficult to find. Here, a robust method for maintaining compact orbitals close to the ground state is coupled with a modified Langevin integrator to produce stable nuclear dynamics for molecular and ionic systems. This eliminates a density matrix optimization and enables first orbital-only linear-scaling AIMD. An application to liquid water demonstrates that low computational overhead of the new method makes it ideal for routine medium-scale simulations, while its linear-scaling complexity allows us to extend first-principle studies of molecular systems to completely new physical phenomena on previously inaccessible length scales." @default.
- W3098964018 created "2020-11-23" @default.
- W3098964018 creator A5026229274 @default.
- W3098964018 creator A5041593378 @default.
- W3098964018 creator A5052231789 @default.
- W3098964018 date "2018-06-21" @default.
- W3098964018 modified "2023-09-26" @default.
- W3098964018 title "Communication: Compact orbitals enable low-cost linear-scaling <i>ab initio</i> molecular dynamics for weakly-interacting systems" @default.
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- W3098964018 doi "https://doi.org/10.1063/1.5029939" @default.
- W3098964018 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29935517" @default.
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