Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
- Resource Type
- Working Paper
- Authors
- Scheiber, Hayden; Shi, Yifei; Khaliullin, Rustam Z.
- Source
- Subject
- Physics - Computational Physics
Physics - Chemical Physics
Quantum Physics
- Language
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed optimization of the one-electron density matrix and thus create an efficient orbital-only molecular dynamics method for weakly-interacting systems. An application to liquid water demonstrates that the low computational overhead of the method makes it well-suited for routine simulations whereas its linear-scaling complexity allows to extend first-principle dynamical studies of molecular systems to previously inaccessible length scales.
Comment: 5 pages, 4 figures