Elimination, in electronic structure calculations, of redundant orbital products
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en
Article de revue
Este ítem está publicado en
Journal of Chemical Physics. 2008-01-16, vol. 128, p. 034108
American Institute of Physics
Resumen en inglés
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 ...Leer más >
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.< Leer menos
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