388 research outputs found
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10,000+ atoms
The recent progress of linear-scaling or O(N) methods in the density
functional theory (DFT) is remarkable. We expect that first-principles
molecular dynamics (FPMD) simulations based on DFT can now treat more realistic
and complex systems using the O(N) technique. However, very few examples of
O(N) FPMD simulations exist so far and the information for the accuracy or
reliability of the simulations is very limited. In this paper, we show that
efficient and robust O(N) FPMD simulations are now possible by the combination
of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which
was recently proposed by Niklasson et al (Phys. Rev. Lett. 100, 123004 (2008)),
and the density matrix method as an O(N) technique. Using our linear-scaling
DFT code Conquest, we investigate the reliable calculation conditions for the
accurate O(N) FPMD and demonstrate that we are now able to do actual and
reliable self-consistent FPMD simulation of a very large system containing
32,768 atoms.Comment: 26 pages, 10 figures, accepted by J. Chem. Theory Compu
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