Density matrix renormalization group with efficient dynamical electron correlation through range separation

作者:Hedegard Erik Donovan*; Knecht Stefan; Kielberg Jesper Skau; Jensen Hans Jorgen Aagaard; Reiher Markus
来源:Journal of Chemical Physics, 2015, 142(22): 224108.
DOI:10.1063/1.4922295

摘要

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation effects in multiconfigurational electronic structure problems.

  • 出版日期2015-6-14