### Abstract

Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures that the sum of the fragment densities is that of the full system. By combining the two, density functional partition theory (DFPT) produces a DFT scheme that yields the (in principle) exact molecular density and energy via Kohn-Sham calculations on fragments. We give the full formalism and illustrate DFPT in the general case of noninteger fragment occupations.

Original language | English (US) |
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Pages (from-to) | 827-833 |

Number of pages | 7 |

Journal | Journal of Chemical Theory and Computation |

Volume | 5 |

Issue number | 4 |

DOIs | |

State | Published - Apr 14 2009 |

### All Science Journal Classification (ASJC) codes

- Computer Science Applications
- Physical and Theoretical Chemistry

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## Cite this

*Journal of Chemical Theory and Computation*,

*5*(4), 827-833. https://doi.org/10.1021/ct9000119