skip to main content

SciTech ConnectSciTech Connect

Title: Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method

We propose here fast antisymmetrization procedures for the partially correlated wave functions that appear in the free complement-local Schrödinger equation (FC-LSE) method. Pre-analysis of the correlation diagram, referred to as dot analysis, combined with the determinant update technique based on the Laplace expansion, drastically reduces the orders of the antisymmetrization computations. When the complement functions include only up to single-correlated terms, the order of computations is O(N{sup 3}), which is the same as the non-correlated case. Similar acceleration is obtained for general correlated functions as a result of dot analysis. This algorithm has been successfully used in our laboratory in actual FC-LSE calculations for accurately solving the many-electron Schrödinger equations of atoms and molecules. The proposed method is general and applicable to the sampling-type methodology of other partially correlated wave functions like those in the quantum Monte Carlo and modern Hylleraas-type methods.
Authors:
;  [1]
  1. Quantum Chemistry Research Institute, JST, CREST, Kyodai Katsura Venture Plaza 107, Goryo Oohara 1-36, Nishikyo-ku, Kyoto 615-8245 (Japan)
Publication Date:
OSTI Identifier:
22224179
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 4; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; LAPLACE EQUATION; MONTE CARLO METHOD; SCHROEDINGER EQUATION; WAVE FUNCTIONS