Title | Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules |

Publication Type | Journal Article |

Year of Publication | 2016 |

Authors | Liu, C, Liu, J, Yao, YX, Wu, P, Wang, CZ, Ho, KM |

Journal | Journal of Chemical Theory and Computation |

Volume | 12 |

Pagination | 4806-4811 |

Date Published | 10 |

Type of Article | Article |

ISBN Number | 1549-9618 |

Accession Number | WOS:000385336300008 |

Keywords | chemistry, electronic-structure, mean-field theory, physics, systems |

Abstract | We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description. of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method. |

DOI | 10.1021/acs.jctc.6b00570 |

Custom 1 | Exploratory Theory |

Alternate Journal | J. Chem. Theory Comput. |