Elimination, in electronic structure calculations, of redundant orbital products

We propose a direct method for reducing the dimension of the space of orbital products that occur, for example, in the calculation of time dependent density functional theory linear response and in Hedin's GW approximation to the electron propagator. We do this by defining, within the linear sp...

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Bibliographic Details
Published in:The Journal of chemical physics 2008-01, Vol.128 (3), p.034108-034108
Main Author: Foerster, D
Format: Article
Language:English
Subjects:
Data Analysis, Statistics and Probability
Physics
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Summary:We propose a direct method for reducing the dimension of the space of orbital products that occur, for example, in the calculation of time dependent density functional theory linear response and in Hedin's GW approximation to the electron propagator. We do this by defining, within the linear space of orbital products, a subspace of dominant directions that are associated with a certain eigenvalue problem. These directions span the entire linear space of products with an error that decreases approximately exponentially with their number. Our procedure works best for atomic orbitals of finite range and it avoids the use of extra sets of auxiliary fit functions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2821021