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

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 electron-correlation effects in multiconfigurational electronic structure problems.
Authors:
; ;  [1] ; ;  [2]
  1. Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland)
  2. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense (Denmark)
Publication Date:
OSTI Identifier:
22415963
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DENSITY MATRIX; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; RENORMALIZATION