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Title

An O(N3) implementation of Hedin's GW approximation for molecules

AuthorsFoerster, D.; Koval, P. ; Sánchez-Portal, Daniel
Issue Date2011
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 135(7): 074105 (2011)
AbstractWe describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N3) with the number of atoms. Our method is guided by two strategies: (i) to respect the locality of the underlying electronic interactions and (ii) to avoid the singularities of Green's functions by manipulating, instead, their spectral functions using fast Fourier transform methods. To take into account the locality of the electronic interactions, we use a local basis of atomic orbitals and, also, a local basis in the space of their products. We further compress the screened Coulomb interaction into a space of lower dimensions for speed and to reduce memory requirements. The improved scaling of our method with respect to most of the published methodologies should facilitate GW calculations for large systems. Our implementation is intended as a step forward towards the goal of predicting, prior to their synthesis, the ionization energies and electron affinities of the large molecules that serve as constituents of organic semiconductors.
Description15 páginas, 6 figuras, 5 tablas.
Publisher version (URL)http://dx.doi.org/10.1063/1.3624731
URIhttp://hdl.handle.net/10261/44031
DOI10.1063/1.3624731
ISSN0021-9606
E-ISSN1089-7690
Appears in Collections:(CFM) Artículos
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