Title | Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems |

Publication Type | Journal Article |

Year of Publication | 2014 |

Authors | Yao, YX, Liu, J, Wang, CZ, Ho, KM |

Journal | Physical Review B |

Volume | 89 |

Pagination | 045131 |

Date Published | 01 |

Type of Article | Article |

ISBN Number | 1098-0121 |

Accession Number | WOS:000332233900004 |

Keywords | accurate, density-functional theory, exchange-energy, generalized gradient approximation, infinite dimensions, mean-field theory, methods, molecular-orbital, thermochemistry, transition-metals, wave-functions |

Abstract | We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H-2 dimer and H-8 cubic fragment with minimal basis sets, as well as a H-2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations. |

DOI | 10.1103/PhysRevB.89.045131 |

Custom 1 | Exploratory Theory |