• Physics, Mathematics, Chemistry, Medicine
  • Published in
    The Journal of chemical…
    2016
  • DOI:10.1063/1.4954234

On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics.

@article{Fang2016OnTE,
  title={On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics.},
  author={Jun Fang and Xingyu Gao and Haifeng Song and Han Wang},
  journal={The Journal of chemical physics},
  year={2016},
  volume={144 24},
  pages={
          244103
        }
}
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order… CONTINUE READING
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