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An approximate quantal treatment to obtain the energy levels of tetra-atomic X ··· I2 ··· Y van der Waals clusters (X,Y=He,Ne)
The structure of tetra-atomic X ··· I2 ··· Y van der Waals (vdW) clusters, where X,Y=He,Ne, is studied using an approximate quantal treatment. In this model t...
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An all-electron numerical method for solving the local density functional for polyatomic molecules

J. Chem. Phys. 92, 508 (1990); doi:10.1063/1.458452

Issue Date: 1 January 1990

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B. Delley
Paul Scherrer Institut c/o Laboratories RCA, Badenerstrasse 569, CH-8048 Zürich, Switzerland
A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three-dimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method. The flexibility of the integration technique opens the way to use the most efficient variational basis sets. A practical choice of numerical basis sets is shown with a built-in capability to reach the LDF dissociation limit exactly. Dmol includes also an efficient, exact approach for calculating the electrostatic potential. Results on small molecules illustrate present accuracy and error properties of the method. Computational effort for this method grows to leading order with the cube of the molecule size. Except for the solution of an algebraic eigenvalue problem the method can be refined to quadratic growth for large molecules. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 26 June 1989; accepted 5 September 1989
Permalink: http://link.aip.org/link/?JCPSA6/92/508/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • YEAR: 1990

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (36)
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