Coupled cluster Green function: Model involving single and double excitations
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A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω), which reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally.Abstract:
In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. To demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.read more
Citations
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References
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Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations
Kiran Bhaskaran-Nair,Marat Valiev,Shihu H. M. Deng,William A. Shelton,Karol Kowalski,Xue-Bin Wang +5 more
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Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
Jiří Brabec,Jiří Brabec,Kiran Bhaskaran-Nair,Karol Kowalski,Jiří Pittner,Hubertus J. J. van Dam +5 more
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Herbert Müther,L.D. Skouras +1 more
TL;DR: In this article, a self-consistent description of the fragmentation of single-particle strength for nucleons in finite nuclei employing the Green function formalism is presented. But the authors do not consider the effects of the correlations on the occupation probabilities and the binding energy.
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Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes
TL;DR: In this paper, the authors employed the EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method for linear polyacenes and their electron affinity (EA) and ionization potential (IP) properties.