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Title: Regularizing the molecular potential in electronic structure calculations. I. SCF methods

We present a method to remove the singular nuclear potential in a molecule and replace it with a regularized potential that is more amenable to be represented numerically. The singular nuclear potential is canceled by the similarity-transformed kinetic energy operator giving rise to an effective nuclear potential that contains derivative operators acting on the wave function. The method is fully equivalent to the non-similarity-transformed version. We give numerical examples within the framework of multi-resolution analysis for medium-sized molecules.
Authors:
 [1]
  1. Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)
Publication Date:
OSTI Identifier:
22415338
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:
74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CALCULATION METHODS; ELECTRONIC STRUCTURE; KINETIC ENERGY; MOLECULES; NUCLEAR POTENTIAL; SELF-CONSISTENT FIELD; WAVE FUNCTIONS