## Abstract

We develop an alternative formulation in the energy-domain to calculate the second order Møller-Plesset (MP2) perturbation energies. The approach is based on repeatedly choosing four random energies using a nonseparable guiding function, filtering four random orbitals at these energies, and averaging the resulting Coulomb matrix elements to obtain a statistical estimate of the MP2 correlation energy. In contrast to our time-domain formulation, the present approach is useful for both quantum chemistry and real-space/plane wave basis sets. The scaling of the MP2 calculation is roughly linear with system size, providing a useful tool to study dispersion energies in large systems. This is demonstrated on a structure of 64 fullerenes within the SZ basis as well as on silicon nanocrystals using real-space grids.

Original language | American English |
---|---|

Pages (from-to) | 185-189 |

Number of pages | 5 |

Journal | Journal of Physical Chemistry Letters |

Volume | 5 |

Issue number | 1 |

DOIs | |

State | Published - 2 Jan 2014 |

## Keywords

- MP2
- linear scaling
- quantum chemistry
- stochastic
- van der Waals