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
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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.
Journal ArticleDOI
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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Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
TL;DR: In this paper, a spin-flip configuration interaction (SF-CI) model is presented, which is based on the spinflip approach and describes the spin flipping excitations from the reference Hartree-Fock high-spin, e.g. determinant.
Journal ArticleDOI
Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies
John D. Watts,Rodney J. Bartlett +1 more
TL;DR: Two triple excitation equation-of-motion coupled-cluster (EOM-CC) methods for excitation energies are derived, implemented, and tested in this article, and they are excited state analogues of the CC singles, doubles, and linearized triples (CCSDT-1) iterative method and the CCSD method with a noniterative inclusion of triple excitations.
Journal ArticleDOI
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
John F. Stanton,Jürgen Gauss +1 more
TL;DR: A series of sizeconsistent approximations to the equation-of-motion coupled cluster method in the singles and doubles approximation (EOM•CCSD) are developed by subjecting the similarity transformed Hamiltonian H=exp(−T)H exp(T) to a perturbation expansion as mentioned in this paper.
Journal ArticleDOI
Higher-order equation-of-motion coupled-cluster methods.
TL;DR: The equation-of-motion coupled-cluster methods truncated after double, triple, or quadruple cluster and linear excitation operators have been derived and implemented into parallel execution programs, and knowledge is used to guide the computer-synthesized programs to fully exploit the permutation symmetry of any tensor to minimize the arithmetic and memory costs.
Journal ArticleDOI
Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons
R. Boschi,E. Clar,W. Schmidt +2 more
TL;DR: In this article, high-resolution photoelectron spectra of 65 polycyclic aromatic hydrocarbons containing up to 11 condensed benzene rings have been obtained in the gas phase at temperatures between 20 and 450°C.
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Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
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