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Title: Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.
Authors:
 [1]
  1. Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)
Publication Date:
OSTI Identifier:
22415339
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 18; Other Information: (c) 2014 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; ACCURACY; CALCULATION METHODS; ELECTRONIC STRUCTURE; ELECTRONS; EXACT SOLUTIONS; HAMILTONIANS; MANY-BODY PROBLEM; SELF-CONSISTENT FIELD; SINGULARITY