Accelerating ab initio molecular dynamics simulations by linear prediction methods

作者：Herr Jonathan D; Steele Ryan P^*

来源：Chemical Physics Letters, 2016, 661: 42-47.

DOI：10.1016/j.cplett.2016.08.050

• Ab initio molecular dynamics
• Fock extrapolation
• Linear prediction

Acceleration of ab initio molecular dynamics (AIMD) simulations can be reliably achieved by extrapolation of electronic data from previous timesteps. Existing techniques utilize polynomial least-squares regression to fit previous steps' Fock or density matrix elements. In this work, the recursive Burg 'linear prediction' technique is shown to be a viable alternative to polynomial regression, and the extrapolation predicted Fock matrix elements were three orders of magnitude closer to converged elements. Accelerations of 1.8-3.4x were observed in test systems, and in all cases, linear prediction outperformed polynomial extrapolation. Importantly, these accelerations were achieved without reducing the MD integration timestep.

• 出版日期2016-9-16