Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes
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TLDR
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.About:
This article is published in Chemical Physics Letters.The article was published on 2015-11-16 and is currently open access. It has received 12 citations till now. The article focuses on the topics: Hexacene & Coupled cluster.read more
Citations
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Journal ArticleDOI
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.
Jonas Warneke,Gao-Lei Hou,Edoardo Aprà,Carsten Jenne,Zheng Yang,Zhengbo Qin,Karol Kowalski,Xue-Bin Wang,Sotiris S. Xantheas,Sotiris S. Xantheas +9 more
TL;DR: The unusual intrinsic electronic structure of the [B12X12]2- MCAs provides the basis for a molecular level understanding of their observed unique physical and chemical properties and a new paradigm for understanding the properties of these MCAs with not well-separated charges that departs from the prevailing model used for spatially separated charges.
Journal ArticleDOI
Coupled cluster Green function: Model involving single and double excitations
TL;DR: 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.
Journal ArticleDOI
Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions
Jan-Michael Y. Carrillo,Jan-Michael Y. Carrillo,Jan-Michael Y. Carrillo,Zach D. Seibers,Zach D. Seibers,Zach D. Seibers,Rajeev Kumar,Rajeev Kumar,Rajeev Kumar,Michael A. Matheson,Michael A. Matheson,Michael A. Matheson,John F. Ankner,John F. Ankner,John F. Ankner,Monojoy Goswami,Monojoy Goswami,Monojoy Goswami,Kiran Bhaskaran-Nair,Kiran Bhaskaran-Nair,Kiran Bhaskaran-Nair,William A. Shelton,William A. Shelton,William A. Shelton,Bobby G. Sumpter,Bobby G. Sumpter,Bobby G. Sumpter,S. Michael Kilbey,S. Michael Kilbey,S. Michael Kilbey +29 more
TL;DR: The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester blends that are commensurate with the size of a BHJ thin film is examined and nanoscale geometries of the P3HT oligomers, LUMO and HOMO energy levels calculated by density functional theory are found to be invariant across the donor/acceptor interface.
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Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes
TL;DR: It is demonstrated that the electronegativity of C20nH20 systems remains, to a large extent, independent of the nanotube length.
Journal ArticleDOI
Projected CAP-EOM-CCSD method for electronic resonances.
TL;DR: In this article , a subspace projection scheme was proposed to evaluate resonance positions and widths at the overall cost of a single electronic structure calculation for the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method.
References
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Mass spectrometry and photoelectron spectroscopy of tetracene cluster anions, (tetracene)n- (n = 1-100): evidence for the highly localized nature of polarization in a cluster analogue of oligoacene crystals.
TL;DR: In this paper, photoelectron spectroscopy of tetracene cluster anions, (tetracene) (n = 1−100), reveals the coexistence of two types of isomers, designated as isomers I and II-1 or isomers II-2 (n > 60), in a wide size range.
Journal ArticleDOI
Constant current linearization for determination of electron capture mechanisms
Journal ArticleDOI
Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.
TL;DR: An accurate and parallel efficient approach based on the equation of motion-CC technique is developed that calculates the ionization potential and electron affinity for C60 and C70 and is compared with experiments and both quantum Monte Carlo and GW calculations.
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