Elimination, in electronic structure calculations, of redundant orbital products

The Journal of Chemical Physics
D Foerster

Abstract

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.

References

Jul 1, 1986·Physical Review A: General Physics·J E Harriman
Jun 15, 1994·Physical Review. B, Condensed Matter·F Aryasetiawan, O Gunnarsson
Feb 19, 1996·Physical Review Letters·M PetersilkaE K Gross

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Citations

May 13, 2014·Journal of Chemical Theory and Computation·Mirko FranchiniLucas Visscher
Aug 7, 2009·The Journal of Chemical Physics·Dietrich Foerster, Peter Koval
Aug 25, 2011·The Journal of Chemical Physics·D FoersterD Sánchez-Portal
Apr 5, 2013·Journal of Computational Chemistry·Patrick MerlotThomas Bondo Pedersen
Apr 9, 2015·Chemical Reviews·Alexey V Akimov, Oleg V Prezhdo
May 6, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Peter KovalDaniel Sánchez-Portal
Sep 14, 2010·Journal of Chemical Theory and Computation·Peter KovalOlivier Coulaud
Dec 14, 2016·Journal of Chemical Theory and Computation·Alexey V Akimov
Jul 19, 2019·Journal of Chemical Theory and Computation·Peter KovalDaniel Sánchez-Portal

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Software Mentioned

SIESTA
SIESTA DFT code

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